(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid

C21H23NO5 — CID 165423477

IUPAC(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OCCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C21H23NO5/c23-18-10-12-22(14-17(18)21(25)26)20(24)16-8-4-5-9-19(16)27-13-11-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyITAHAJPZYIPJDV-MSOLQXFVSA-N
MW369.42 g/mol
LogP2.22
Rot. Bonds6

About (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 165423477) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID165423477
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OCCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C21H23NO5/c23-18-10-12-22(14-17(18)21(25)26)20(24)16-8-4-5-9-19(16)27-13-11-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyITAHAJPZYIPJDV-MSOLQXFVSA-N
XLogP2.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 172655427
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 135116676
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
[2-[(4-chlorophenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561822
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid (CID 165423477) is (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccccc2OCCc2ccccc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is ITAHAJPZYIPJDV-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23NO5/c23-18-10-12-22(14-17(18)21(25)26)20(24)16-8-4-5-9-19(16)27-13-11-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 165423477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).