(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

C18H21ClFNO4 — CID 157011098

IUPAC(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H21ClFNO4/c19-13-5-12(6-14(20)8-13)7-16(23)21-4-3-15(22)18(10-21,17(24)25)9-11-1-2-11/h5-6,8,11,15,22H,1-4,7,9-10H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyZXZXOEHCKNCSMB-CRAIPNDOSA-N
MW369.82 g/mol
LogP2.49
Rot. Bonds5

About (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 157011098) has the molecular formula C18H21ClFNO4 and a molecular weight of 369.82 g/mol. Its IUPAC name is (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID157011098
Molecular FormulaC18H21ClFNO4
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Name(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H21ClFNO4/c19-13-5-12(6-14(20)8-13)7-16(23)21-4-3-15(22)18(10-21,17(24)25)9-11-1-2-11/h5-6,8,11,15,22H,1-4,7,9-10H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyZXZXOEHCKNCSMB-CRAIPNDOSA-N
XLogP2.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 155918605
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(1R,5S)-3-[2-(3,5-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135099721
(3R,4R)-3-(cyclopropylmethyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 155919400
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 155915373
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid (CID 157011098) is (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is O=C(Cc1cc(F)cc(Cl)c1)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZXZXOEHCKNCSMB-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H21ClFNO4/c19-13-5-12(6-14(20)8-13)7-16(23)21-4-3-15(22)18(10-21,17(24)25)9-11-1-2-11/h5-6,8,11,15,22H,1-4,7,9-10H2,(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 369.82 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 157011098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).