(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid

C18H23NO5 — CID 165427577

IUPAC(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(O)cc1C(=O)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H23NO5/c1-11-2-5-13(20)8-14(11)16(22)19-7-6-15(21)18(10-19,17(23)24)9-12-3-4-12/h2,5,8,12,15,20-21H,3-4,6-7,9-10H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyQNDIDNRQBUSAHL-CRAIPNDOSA-N
MW333.38 g/mol
LogP1.78
Rot. Bonds4

About (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 165427577) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID165427577
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(O)cc1C(=O)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C18H23NO5/c1-11-2-5-13(20)8-14(11)16(22)19-7-6-15(21)18(10-19,17(23)24)9-12-3-4-12/h2,5,8,12,15,20-21H,3-4,6-7,9-10H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyQNDIDNRQBUSAHL-CRAIPNDOSA-N
XLogP1.78
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
(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
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 155915373
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(6-methoxy-4-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165427738
(2,5-dimethylphenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276502
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 165423122
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid (CID 165427577) is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid is Cc1ccc(O)cc1C(=O)N1CC[C@@H](O)[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is QNDIDNRQBUSAHL-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11-2-5-13(20)8-14(11)16(22)19-7-6-15(21)18(10-19,17(23)24)9-12-3-4-12/h2,5,8,12,15,20-21H,3-4,6-7,9-10H2,1H3,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid?
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 165427577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).