2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane

C50H84N2O3 — CID 161207689

IUPAC2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane
SMILESC/C=C1\C[C@H]2CC[C@H]2C1.C=CC1(CC)C[C@H]2CC[C@H]2C1.CCC1(C=O)C[C@H]2CC[C@H]2C1.CCC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H18.C10H17NO2.C10H19N.C10H16O.C9H14/c1-3-11(4-2)7-9-5-6-10(9)8-11;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10;2*1-2-10(7-11)5-8-3-4-9(8)6-10;1-2-7-5-8-3-4-9(8)6-7/h3,9-10H,1,4-8H2,2H3;7-8H,1-6,11H2,(H,12,13);8-9H,2-7,11H2,1H3;7-9H,2-6H2,1H3;2,8-9H,3-6H2,1H3/b;;;;7-2-/t9-,10+,11?;7-,8+,10?;2*8-,9+,10?;8-,9+/m....0/s1
InChIKeyUVVBQVKVGILQHS-GBAGYGPOSA-N
MW761.23 g/mol
LogP11.93
Rot. Bonds9

About 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane

2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane (PubChem CID 161207689) has the molecular formula C50H84N2O3 and a molecular weight of 761.23 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane.

Molecular Properties

Compound Name2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane
PubChem CID161207689
Molecular FormulaC50H84N2O3
Molecular Weight761.23 g/mol
Exact Mass760.65
IUPAC Name2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane
SMILESC/C=C1\C[C@H]2CC[C@H]2C1.C=CC1(CC)C[C@H]2CC[C@H]2C1.CCC1(C=O)C[C@H]2CC[C@H]2C1.CCC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H18.C10H17NO2.C10H19N.C10H16O.C9H14/c1-3-11(4-2)7-9-5-6-10(9)8-11;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10;2*1-2-10(7-11)5-8-3-4-9(8)6-10;1-2-7-5-8-3-4-9(8)6-7/h3,9-10H,1,4-8H2,2H3;7-8H,1-6,11H2,(H,12,13);8-9H,2-7,11H2,1H3;7-9H,2-6H2,1H3;2,8-9H,3-6H2,1H3/b;;;;7-2-/t9-,10+,11?;7-,8+,10?;2*8-,9+,10?;8-,9+/m....0/s1
InChIKeyUVVBQVKVGILQHS-GBAGYGPOSA-N
XLogP11.93
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.23
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane with MolForge

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Related Compounds

2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid;2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1S,5S,6R)-6-(aminomethyl)-3-ethylidene-6-bicyclo[3.2.0]heptanyl]acetic acid;[(1R,5S,6R)-3,6-diethyl-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 158511528
2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 159342620
2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1S,5R)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-formyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 160348769
2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid;2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1S,5S,6R)-6-(aminomethyl)-3-ethylidene-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 160602841
2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);2-[(1S,5S,6R)-6-(aminomethyl)-3-ethylidene-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 161090524

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane?
The IUPAC name of 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane (CID 161207689) is 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane.
What is the SMILES notation for 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane?
The canonical SMILES for 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane is C/C=C1\C[C@H]2CC[C@H]2C1.C=CC1(CC)C[C@H]2CC[C@H]2C1.CCC1(C=O)C[C@H]2CC[C@H]2C1.CCC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1.
What is the InChIKey of 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane?
The InChIKey is UVVBQVKVGILQHS-GBAGYGPOSA-N. The full InChI is InChI=1S/C11H18.C10H17NO2.C10H19N.C10H16O.C9H14/c1-3-11(4-2)7-9-5-6-10(9)8-11;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10;2*1-2-10(7-11)5-8-3-4-9(8)6-10;1-2-7-5-8-3-4-9(8)6-7/h3,9-10H,1,4-8H2,2H3;7-8H,1-6,11H2,(H,12,13);8-9H,2-7,11H2,1H3;7-9H,2-6H2,1H3;2,8-9H,3-6H2,1H3/b;;;;7-2-/t9-,10+,11?;7-,8+,10?;2*8-,9+,10?;8-,9+/m....0/s1.
What are the key properties of 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane?
2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane has a molecular weight of 761.23 g/mol, XLogP of 11.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane is sourced from PubChem (CID 161207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).