2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid

C15H19Cl2NO2 — CID 129489700

IUPAC2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H19Cl2NO2/c16-13-3-4-14(17)12(9-13)10-18-6-1-2-11(5-7-18)8-15(19)20/h3-4,9,11H,1-2,5-8,10H2,(H,19,20)/t11-/m0/s1
InChIKeyUHWQDRVIDZPTJK-NSHDSACASA-N
MW316.23 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid

2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid (PubChem CID 129489700) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
PubChem CID129489700
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C15H19Cl2NO2/c16-13-3-4-14(17)12(9-13)10-18-6-1-2-11(5-7-18)8-15(19)20/h3-4,9,11H,1-2,5-8,10H2,(H,19,20)/t11-/m0/s1
InChIKeyUHWQDRVIDZPTJK-NSHDSACASA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
CID 120953605
3-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 65318449
1-[(2,5-dichlorophenyl)methyl]piperidine-4-carbaldehyde
CID 65318635
[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 65318797
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65318072
2-[4-[(2,5-dichlorophenyl)methyl]piperidin-1-yl]acetic acid;hydrochloride
CID 154749832
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
2-[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728466
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
CID 79608115
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 80690764
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 99826521

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid (CID 129489700) is 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid is O=C(O)C[C@H]1CCCN(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid?
The InChIKey is UHWQDRVIDZPTJK-NSHDSACASA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c16-13-3-4-14(17)12(9-13)10-18-6-1-2-11(5-7-18)8-15(19)20/h3-4,9,11H,1-2,5-8,10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid?
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid has a molecular weight of 316.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129489700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).