4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid

C18H17NO4 — CID 165466082

IUPAC4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
SMILESO=C(NC1(c2ccc(C(=O)O)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(21)14-6-8-15(9-7-14)18(10-11-18)19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeyDHTZBJCGCYRPEF-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.30
Rot. Bonds5

About 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid

4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid (PubChem CID 165466082) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
PubChem CID165466082
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
SMILESO=C(NC1(c2ccc(C(=O)O)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(21)14-6-8-15(9-7-14)18(10-11-18)19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeyDHTZBJCGCYRPEF-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
CID 177209320
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate
CID 156734417
benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
CID 156502523
ethyl N-(1-phenylcyclopentyl)carbamate
CID 110445044

Frequently Asked Questions

What is the IUPAC name of 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid (CID 165466082) is 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid is O=C(NC1(c2ccc(C(=O)O)cc2)CC1)OCc1ccccc1.
What is the InChIKey of 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid?
The InChIKey is DHTZBJCGCYRPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-16(21)14-6-8-15(9-7-14)18(10-11-18)19-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)(H,20,21).
What are the key properties of 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid?
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid is sourced from PubChem (CID 165466082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).