2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane

C29H48N2O4 — CID 158103571

IUPAC2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane
SMILESCC=C1C[C@H]2CCC[C@@H]12.CC[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21.NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21
InChIInChI=1S/2C10H17NO2.C9H14/c1-2-10(7-11(12)13)6-8-4-3-5-9(8)10;11-6-10(5-9(12)13)4-7-2-1-3-8(7)10;1-2-7-6-8-4-3-5-9(7)8/h8-9H,2-7H2,1H3;7-8H,1-6,11H2,(H,12,13);2,8-9H,3-6H2,1H3/t8-,9-,10+;7-,8-,10-;8-,9+/m111/s1
InChIKeyFPOHWLSGAQSCSP-YALZWRSRSA-N
MW488.71 g/mol
LogP6.46
Rot. Bonds6

About 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane

2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane (PubChem CID 158103571) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane.

Molecular Properties

Compound Name2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane
PubChem CID158103571
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Name2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane
SMILESCC=C1C[C@H]2CCC[C@@H]12.CC[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21.NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21
InChIInChI=1S/2C10H17NO2.C9H14/c1-2-10(7-11(12)13)6-8-4-3-5-9(8)10;11-6-10(5-9(12)13)4-7-2-1-3-8(7)10;1-2-7-6-8-4-3-5-9(7)8/h8-9H,2-7H2,1H3;7-8H,1-6,11H2,(H,12,13);2,8-9H,3-6H2,1H3/t8-,9-,10+;7-,8-,10-;8-,9+/m111/s1
InChIKeyFPOHWLSGAQSCSP-YALZWRSRSA-N
XLogP6.46
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane with MolForge

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Related Compounds

2-[(1S,5R,6R)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67201546
2-[(1R,5R,6S)-3-cyclopentyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67201548
Tert-butyl 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 158263569
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
Tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 159869289
2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 160152534
2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene
CID 160430207
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-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 160880607
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
2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1S,5R)-bicyclo[3.2.0]hept-2-en-6-one;(1S,5R)-6-ethylidenebicyclo[3.2.0]hept-2-ene;(1S,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-2-ene;methane;2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 161437825
bis(2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);methane
CID 161971589

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane?
The IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane (CID 158103571) is 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane.
What is the SMILES notation for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane?
The canonical SMILES for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane is CC=C1C[C@H]2CCC[C@@H]12.CC[C@@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21.NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21.
What is the InChIKey of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane?
The InChIKey is FPOHWLSGAQSCSP-YALZWRSRSA-N. The full InChI is InChI=1S/2C10H17NO2.C9H14/c1-2-10(7-11(12)13)6-8-4-3-5-9(8)10;11-6-10(5-9(12)13)4-7-2-1-3-8(7)10;1-2-7-6-8-4-3-5-9(7)8/h8-9H,2-7H2,1H3;7-8H,1-6,11H2,(H,12,13);2,8-9H,3-6H2,1H3/t8-,9-,10+;7-,8-,10-;8-,9+/m111/s1.
What are the key properties of 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane?
2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane has a molecular weight of 488.71 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-6-(aminomethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5R)-6-ethylidenebicyclo[3.2.0]heptane;(1R,5R,6R)-6-ethyl-6-(nitromethyl)bicyclo[3.2.0]heptane is sourced from PubChem (CID 158103571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).