(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

C18H23N5O4 — CID 163318853

IUPAC(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC[C@H]1O
InChIInChI=1S/C18H23N5O4/c1-3-9-18(17(26)27)11-23(10-8-14(18)24)16(25)13-6-4-12(5-7-13)15-19-21-22(2)20-15/h4-7,14,24H,3,8-11H2,1-2H3,(H,26,27)/t14-,18-/m1/s1
InChIKeyNYNZVRGXYNZXPS-RDTXWAMCSA-N
MW373.41 g/mol
LogP0.95
Rot. Bonds5

About (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163318853) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163318853
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC[C@H]1O
InChIInChI=1S/C18H23N5O4/c1-3-9-18(17(26)27)11-23(10-8-14(18)24)16(25)13-6-4-12(5-7-13)15-19-21-22(2)20-15/h4-7,14,24H,3,8-11H2,1-2H3,(H,26,27)/t14-,18-/m1/s1
InChIKeyNYNZVRGXYNZXPS-RDTXWAMCSA-N
XLogP0.95
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 50971840
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
CID 163315681
(3R,4S)-4-hydroxy-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 162636899
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163319265
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4R)-4-hydroxy-1-(2-morpholin-4-ylbenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 163314978
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 77089273

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid (CID 163318853) is (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)c2ccc(-c3nnn(C)n3)cc2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is NYNZVRGXYNZXPS-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-3-9-18(17(26)27)11-23(10-8-14(18)24)16(25)13-6-4-12(5-7-13)15-19-21-22(2)20-15/h4-7,14,24H,3,8-11H2,1-2H3,(H,26,27)/t14-,18-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163318853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).