(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid

C18H22FNO5 — CID 155913557

IUPAC(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H22FNO5/c1-25-14-8-12(19)4-5-13(14)16(22)20-7-6-15(21)18(10-20,17(23)24)9-11-2-3-11/h4-5,8,11,15,21H,2-3,6-7,9-10H2,1H3,(H,23,24)/t15-,18+/m0/s1
InChIKeyQTVBQXQVSQNTSV-MAUKXSAKSA-N
MW351.37 g/mol
LogP1.91
Rot. Bonds5

About (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 155913557) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID155913557
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1cc(F)ccc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H22FNO5/c1-25-14-8-12(19)4-5-13(14)16(22)20-7-6-15(21)18(10-20,17(23)24)9-11-2-3-11/h4-5,8,11,15,21H,2-3,6-7,9-10H2,1H3,(H,23,24)/t15-,18+/m0/s1
InChIKeyQTVBQXQVSQNTSV-MAUKXSAKSA-N
XLogP1.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 155915373
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(6-methoxy-4-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165427738
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid (CID 155913557) is (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid is COc1cc(F)ccc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is QTVBQXQVSQNTSV-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-25-14-8-12(19)4-5-13(14)16(22)20-7-6-15(21)18(10-20,17(23)24)9-11-2-3-11/h4-5,8,11,15,21H,2-3,6-7,9-10H2,1H3,(H,23,24)/t15-,18+/m0/s1.
What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 351.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 155913557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).