(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

C21H31NO4 — CID 139935287

IUPAC(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCCCCCCC[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-12-15-18-19(20(23)24)22(21(25)26-18)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyUHMSTFBKAYBUKG-RBUKOAKNSA-N
MW361.48 g/mol
LogP4.99
Rot. Bonds12

About (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 139935287) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID139935287
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCCCCCCC[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-12-15-18-19(20(23)24)22(21(25)26-18)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyUHMSTFBKAYBUKG-RBUKOAKNSA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
CID 139935264
propan-2-yl (4R,5S)-3-benzyl-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylate
CID 139935300
(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
CID 56653265
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
(4S,6S)-3-benzyl-4-(3,3-dimethoxypropyl)-6-nonyl-1,3-oxazinan-2-one
CID 11270088
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
(3S,4R)-1-benzyl-4-(difluoromethyl)-3-octylazetidin-2-one
CID 10336322
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 139935287) is (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is CCCCCCCCCC[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is UHMSTFBKAYBUKG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-12-15-18-19(20(23)24)22(21(25)26-18)16-17-13-10-9-11-14-17/h9-11,13-14,18-19H,2-8,12,15-16H2,1H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 139935287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).