(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid

C16H25NO3 — CID 159932884

IUPAC(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC=CCC1C[C@H]2C[C@@]2(C(=O)O)C1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-7-10-8-11-9-16(11,13(19)20)15(10,5)12(18)17-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3,(H,17,18)(H,19,20)/t10?,11-,15?,16+/m0/s1
InChIKeyPAQAHZPUZNJCPH-NKATULPZSA-N
MW279.38 g/mol
LogP2.59
Rot. Bonds4

About (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 159932884) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID159932884
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid
SMILESC=CCC1C[C@H]2C[C@@]2(C(=O)O)C1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-7-10-8-11-9-16(11,13(19)20)15(10,5)12(18)17-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3,(H,17,18)(H,19,20)/t10?,11-,15?,16+/m0/s1
InChIKeyPAQAHZPUZNJCPH-NKATULPZSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxamide
CID 67678251
(1S,2S,4S)-1-acetamido-4-amino-N-tert-butyl-2-prop-2-enylcyclopentane-1-carboxamide
CID 141443834
cis-(1S,3S)-N-tert-butyl-3-ethenyl-1-methylcyclohexane-1-carboxamide
CID 158423097
(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 155933220
(1R,3R,4S)-1-acetamido-N-tert-butyl-3-ethenyl-4-methylcyclopentane-1-carboxamide
CID 157241533
cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
CID 67842177
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921
(4S,6aR)-5-acetamido-N-tert-butyl-3-methyl-4-prop-2-enyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 158362690
dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
CID 53362337
1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea
CID 103753121
(1S,2S,3aS,6R,6aR)-2-acetamido-N-tert-butyl-6-fluoro-5,5-dimethoxy-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 155933217
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylcyclopentane-1-carboxylic acid
CID 67113604

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid (CID 159932884) is (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid is C=CCC1C[C@H]2C[C@@]2(C(=O)O)C1(C)C(=O)NC(C)(C)C.
What is the InChIKey of (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is PAQAHZPUZNJCPH-NKATULPZSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-7-10-8-11-9-16(11,13(19)20)15(10,5)12(18)17-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3,(H,17,18)(H,19,20)/t10?,11-,15?,16+/m0/s1.
What are the key properties of (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-(tert-butylcarbamoyl)-2-methyl-3-prop-2-enylbicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 159932884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).