(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid

C14H15BrClNO4 — CID 66264562

IUPAC(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C14H15BrClNO4/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20)/t11-/m0/s1
InChIKeyMWHDUJNOTRXSPV-NSHDSACASA-N
MW376.63 g/mol
LogP2.95
Rot. Bonds4

About (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid

(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid (PubChem CID 66264562) has the molecular formula C14H15BrClNO4 and a molecular weight of 376.63 g/mol. Its IUPAC name is (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
PubChem CID66264562
Molecular FormulaC14H15BrClNO4
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Name(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C14H15BrClNO4/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20)/t11-/m0/s1
InChIKeyMWHDUJNOTRXSPV-NSHDSACASA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
1-[2-(2,4-difluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 43355976
2-(4-bromo-2-chlorophenoxy)-1-cyclopentylethanone
CID 115648637
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid (CID 66264562) is (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid?
The InChIKey is MWHDUJNOTRXSPV-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrClNO4/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid has a molecular weight of 376.63 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66264562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).