1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H15NO3 — CID 97108739

IUPAC1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC[C@H]2Cc3ccccc32)CC1
InChIInChI=1S/C14H15NO3/c16-12(14(5-6-14)13(17)18)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeySFRPBYGGUWUOHJ-SNVBAGLBSA-N
MW245.28 g/mol
LogP1.31
Rot. Bonds4

About 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 97108739) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID97108739
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NC[C@H]2Cc3ccccc32)CC1
InChIInChI=1S/C14H15NO3/c16-12(14(5-6-14)13(17)18)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeySFRPBYGGUWUOHJ-SNVBAGLBSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)oxane-4-carboxamide
CID 115294070
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanocyclobutane-1-carboxamide
CID 78995107
1-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylcyclohexane-1-carboxamide
CID 115441643
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylpyrrolidine-2-carboxamide
CID 83071732
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66407808
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)cyclopentyl]methanol
CID 66418515

Frequently Asked Questions

What is the IUPAC name of 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 97108739) is 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NC[C@H]2Cc3ccccc32)CC1.
What is the InChIKey of 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SFRPBYGGUWUOHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15NO3/c16-12(14(5-6-14)13(17)18)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8H2,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 97108739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).