2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid

C17H23NO2 — CID 79980420

IUPAC2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
SMILESO=C(O)C(c1cccc(C2CC2)c1)N1CCCCCC1
InChIInChI=1S/C17H23NO2/c19-17(20)16(18-10-3-1-2-4-11-18)15-7-5-6-14(12-15)13-8-9-13/h5-7,12-13,16H,1-4,8-11H2,(H,19,20)
InChIKeySTGCFAHPVXKXKF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.57
Rot. Bonds4

About 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid

2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid (PubChem CID 79980420) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
PubChem CID79980420
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid
SMILESO=C(O)C(c1cccc(C2CC2)c1)N1CCCCCC1
InChIInChI=1S/C17H23NO2/c19-17(20)16(18-10-3-1-2-4-11-18)15-7-5-6-14(12-15)13-8-9-13/h5-7,12-13,16H,1-4,8-11H2,(H,19,20)
InChIKeySTGCFAHPVXKXKF-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyclopropylphenyl)-2-morpholin-4-ylacetic acid
CID 79981052
2-(3-cyclopropylphenyl)-2-piperazin-1-ylacetic acid
CID 79984509
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
2-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 82093557
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616
2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetic acid
CID 117374049
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
CID 54914626
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid (CID 79980420) is 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid is O=C(O)C(c1cccc(C2CC2)c1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid?
The InChIKey is STGCFAHPVXKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)16(18-10-3-1-2-4-11-18)15-7-5-6-14(12-15)13-8-9-13/h5-7,12-13,16H,1-4,8-11H2,(H,19,20).
What are the key properties of 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid?
2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid has a molecular weight of 273.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3-cyclopropylphenyl)acetic acid is sourced from PubChem (CID 79980420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).