3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

C20H21NO4 — CID 167738824

IUPAC3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC(Cc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(23)20(12-17(13-20)11-15-7-3-1-4-8-15)21-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,24)(H,22,23)
InChIKeyNGGPHBWBGIXBSM-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.39
Rot. Bonds6

About 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 167738824) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
PubChem CID167738824
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC(Cc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(23)20(12-17(13-20)11-15-7-3-1-4-8-15)21-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,24)(H,22,23)
InChIKeyNGGPHBWBGIXBSM-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
(2S)-8-hydroxy-2-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54198997
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (CID 167738824) is 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CC(Cc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is NGGPHBWBGIXBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-18(23)20(12-17(13-20)11-15-7-3-1-4-8-15)21-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,24)(H,22,23).
What are the key properties of 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167738824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).