2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

C19H31NO2 — CID 67199066

IUPAC2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@]1(CN)C[C@@H]2CC(C3CCCC3)=C[C@@H]21
InChIInChI=1S/C19H31NO2/c1-18(2,3)16(17(21)22)19(11-20)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11,20H2,1-3H3,(H,21,22)/t14-,15-,16?,19+/m0/s1
InChIKeyRWULGUTXPPPQEC-CJEYDRFVSA-N
MW305.46 g/mol
LogP3.83
Rot. Bonds4

About 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 67199066) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID67199066
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@]1(CN)C[C@@H]2CC(C3CCCC3)=C[C@@H]21
InChIInChI=1S/C19H31NO2/c1-18(2,3)16(17(21)22)19(11-20)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11,20H2,1-3H3,(H,21,22)/t14-,15-,16?,19+/m0/s1
InChIKeyRWULGUTXPPPQEC-CJEYDRFVSA-N
XLogP3.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 67199066) is 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)[C@@]1(CN)C[C@@H]2CC(C3CCCC3)=C[C@@H]21.
What is the InChIKey of 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is RWULGUTXPPPQEC-CJEYDRFVSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18(2,3)16(17(21)22)19(11-20)10-14-8-13(9-15(14)19)12-6-4-5-7-12/h9,12,14-16H,4-8,10-11,20H2,1-3H3,(H,21,22)/t14-,15-,16?,19+/m0/s1.
What are the key properties of 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 305.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67199066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).