tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate

C18H31NO2 — CID 131728906

IUPACtert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC(C)C1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-6-12(2)13-7-14-9-18(11-19,15(14)8-13)10-16(20)21-17(3,4)5/h8,12,14-15H,6-7,9-11,19H2,1-5H3/t12?,14-,15-,18-/m0/s1
InChIKeyVFDGJIXEHHOWIK-YPBBUHFGSA-N
MW293.45 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 131728906) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID131728906
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC(C)C1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-6-12(2)13-7-14-9-18(11-19,15(14)8-13)10-16(20)21-17(3,4)5/h8,12,14-15H,6-7,9-11,19H2,1-5H3/t12?,14-,15-,18-/m0/s1
InChIKeyVFDGJIXEHHOWIK-YPBBUHFGSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate with MolForge

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Related Compounds

Mirogabalin
CID 59509752
tert-butyl [(1R*,5S*,6S*)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 59509754
2-(6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid
CID 66696998
Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
2-[(1R,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199527
2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199529
Tert-butyl[(1r,5s,6s)-6-(tert-butoxycarbonylamino)methyl-3-(2-fluoroethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91574392
tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283790
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283827
2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 46852188
[(1S,5R,6R)-6-aminomethyl-3-methylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
CID 49802950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 131728906) is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC(C)C1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is VFDGJIXEHHOWIK-YPBBUHFGSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-12(2)13-7-14-9-18(11-19,15(14)8-13)10-16(20)21-17(3,4)5/h8,12,14-15H,6-7,9-11,19H2,1-5H3/t12?,14-,15-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 293.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 131728906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).