(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid

C15H17BrFNO3 — CID 120537338

IUPAC(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-12-6-5-11(17)9-10(12)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21)/t13-/m1/s1
InChIKeyYCZSMEGPQRITMC-CYBMUJFWSA-N
MW358.21 g/mol
LogP2.99
Rot. Bonds4

About (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid

(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 120537338) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID120537338
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C15H17BrFNO3/c16-12-6-5-11(17)9-10(12)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21)/t13-/m1/s1
InChIKeyYCZSMEGPQRITMC-CYBMUJFWSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 120512240
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
(2S)-1-[3-(2,6-difluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99623401
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
1-[2-(2,4-difluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 43355976
(2S)-1-[3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 124683442
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid (CID 120537338) is (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)CCc1cc(F)ccc1Br.
What is the InChIKey of (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is YCZSMEGPQRITMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c16-12-6-5-11(17)9-10(12)4-7-14(19)18-8-2-1-3-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 120537338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).