1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid

C14H16N2O2 — CID 125452888

IUPAC1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1[C@H](CN)C1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O2/c15-8-10-4-1-2-5-11(10)12(9-16)14(13(17)18)6-3-7-14/h1-2,4-5,12H,3,6-7,9,16H2,(H,17,18)/t12-/m0/s1
InChIKeyMWQMZBIQWDHFAJ-LBPRGKRZSA-N
MW244.29 g/mol
LogP1.86
Rot. Bonds4

About 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid

1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid (PubChem CID 125452888) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
PubChem CID125452888
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccccc1[C@H](CN)C1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O2/c15-8-10-4-1-2-5-11(10)12(9-16)14(13(17)18)6-3-7-14/h1-2,4-5,12H,3,6-7,9,16H2,(H,17,18)/t12-/m0/s1
InChIKeyMWQMZBIQWDHFAJ-LBPRGKRZSA-N
XLogP1.86
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclopentane-1-carboxylic acid
CID 125454135
1-[(1S)-2-amino-1-(2-methylphenyl)ethyl]cyclopentane-1-carboxylic acid
CID 125452234
1-[(1R)-2-amino-1-(3-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 125454213
1-[(1S)-2-amino-1-(3-hydroxyphenyl)ethyl]cyclobutane-1-carboxylic acid
CID 125453575
1-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 125452500
1-[(1R)-2-amino-1-(4-propan-2-ylphenyl)ethyl]cyclopentane-1-carboxylic acid
CID 125453369
1-[(1S)-2-amino-1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 125452194
1-[(1S)-2-amino-1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxylic acid
CID 125451251
1-[(1R)-2-amino-1-[2-(2-methylpropyl)pyrazol-3-yl]ethyl]cyclobutane-1-carboxylic acid
CID 125451372
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
2-[(1R)-2-amino-1-[1-(hydroxymethyl)cyclopentyl]ethyl]phenol
CID 125454175

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid (CID 125452888) is 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid is N#Cc1ccccc1[C@H](CN)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is MWQMZBIQWDHFAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-8-10-4-1-2-5-11(10)12(9-16)14(13(17)18)6-3-7-14/h1-2,4-5,12H,3,6-7,9,16H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid?
1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-amino-1-(2-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 125452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).