(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid

C14H17NO4 — CID 13036241

IUPAC(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid
SMILESC[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-13(14(17)18)11(7-12(16)19-9)15-8-10-5-3-2-4-6-10/h2-6,9,11,13,15H,7-8H2,1H3,(H,17,18)/t9-,11-,13-/m1/s1
InChIKeyOKYNJXLCMXKLQV-IRUJWGPZSA-N
MW263.29 g/mol
LogP1.18
Rot. Bonds4

About (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid

(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid (PubChem CID 13036241) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid
PubChem CID13036241
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid
SMILESC[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-13(14(17)18)11(7-12(16)19-9)15-8-10-5-3-2-4-6-10/h2-6,9,11,13,15H,7-8H2,1H3,(H,17,18)/t9-,11-,13-/m1/s1
InChIKeyOKYNJXLCMXKLQV-IRUJWGPZSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
CID 11183931
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
2-[(1R,2S)-2-(benzylamino)cyclopropyl]acetic acid
CID 102492755
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
CID 90844660
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol
CID 101200286
(3R,4S)-N-benzyl-3-methyloxan-4-amine
CID 121252774

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid (CID 13036241) is (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid is C[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid?
The InChIKey is OKYNJXLCMXKLQV-IRUJWGPZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-13(14(17)18)11(7-12(16)19-9)15-8-10-5-3-2-4-6-10/h2-6,9,11,13,15H,7-8H2,1H3,(H,17,18)/t9-,11-,13-/m1/s1.
What are the key properties of (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid?
(2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(benzylamino)-2-methyl-6-oxooxane-3-carboxylic acid is sourced from PubChem (CID 13036241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).