(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid

C14H15BrFNO3 — CID 97323823

IUPAC(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H15BrFNO3/c15-11-6-9(3-4-12(11)16)7-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,6,10H,1-2,5,7-8H2,(H,19,20)/t10-/m0/s1
InChIKeyUMFXSFNNCHAQQS-JTQLQIEISA-N
MW344.18 g/mol
LogP2.45
Rot. Bonds3

About (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 97323823) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID97323823
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H15BrFNO3/c15-11-6-9(3-4-12(11)16)7-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,6,10H,1-2,5,7-8H2,(H,19,20)/t10-/m0/s1
InChIKeyUMFXSFNNCHAQQS-JTQLQIEISA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid (CID 97323823) is (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is UMFXSFNNCHAQQS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrFNO3/c15-11-6-9(3-4-12(11)16)7-13(18)17-5-1-2-10(8-17)14(19)20/h3-4,6,10H,1-2,5,7-8H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97323823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).