(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid

C19H24N2O6 — CID 164691603

IUPAC(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)C[C@H]1O
InChIInChI=1S/C19H24N2O6/c1-3-6-19(18(25)26)7-8-21(10-15(19)22)17(24)12-4-5-14-13(9-12)20(2)16(23)11-27-14/h4-5,9,15,22H,3,6-8,10-11H2,1-2H3,(H,25,26)/t15-,19+/m1/s1
InChIKeyAIPBAFJDDGNHKF-BEFAXECRSA-N
MW376.41 g/mol
LogP1.12
Rot. Bonds4

About (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 164691603) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID164691603
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)C[C@H]1O
InChIInChI=1S/C19H24N2O6/c1-3-6-19(18(25)26)7-8-21(10-15(19)22)17(24)12-4-5-14-13(9-12)20(2)16(23)11-27-14/h4-5,9,15,22H,3,6-8,10-11H2,1-2H3,(H,25,26)/t15-,19+/m1/s1
InChIKeyAIPBAFJDDGNHKF-BEFAXECRSA-N
XLogP1.12
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 56907101
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid (CID 164691603) is (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is AIPBAFJDDGNHKF-BEFAXECRSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-3-6-19(18(25)26)7-8-21(10-15(19)22)17(24)12-4-5-14-13(9-12)20(2)16(23)11-27-14/h4-5,9,15,22H,3,6-8,10-11H2,1-2H3,(H,25,26)/t15-,19+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).