2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

C15H19NO4 — CID 131162341

IUPAC2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC1CC(NC(=O)OCc2ccccc2)(C(=O)O)C1C
InChIInChI=1S/C15H19NO4/c1-10-8-15(11(10)2,13(17)18)16-14(19)20-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySPSIZCNIXLJFEC-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.41
Rot. Bonds4

About 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 131162341) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
PubChem CID131162341
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC1CC(NC(=O)OCc2ccccc2)(C(=O)O)C1C
InChIInChI=1S/C15H19NO4/c1-10-8-15(11(10)2,13(17)18)16-14(19)20-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySPSIZCNIXLJFEC-UHFFFAOYSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[(1-fluoro-3-methylcyclobutyl)methyl]carbamate
CID 167714380

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (CID 131162341) is 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is CC1CC(NC(=O)OCc2ccccc2)(C(=O)O)C1C.
What is the InChIKey of 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is SPSIZCNIXLJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-8-15(11(10)2,13(17)18)16-14(19)20-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 131162341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).