(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid

C16H21NO4 — CID 102945334

IUPAC(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCCN(C(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-3-11-17(12-7-5-4-6-8-12)15(18)13-9-10-14(21-13)16(19)20/h4-8,13-14H,2-3,9-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyCLXQZJMWWAOWEX-UONOGXRCSA-N
MW291.35 g/mol
LogP2.45
Rot. Bonds6

About (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945334) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945334
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCCN(C(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-3-11-17(12-7-5-4-6-8-12)15(18)13-9-10-14(21-13)16(19)20/h4-8,13-14H,2-3,9-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyCLXQZJMWWAOWEX-UONOGXRCSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[ethyl-(3-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107734029
N-butyl-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 119679273
2-amino-N-butyl-N-phenylcyclopentane-1-carboxamide
CID 64850280
N-butyl-N-phenylpiperidine-2-carboxamide
CID 64587130
(2S)-N-butyl-N-phenylpiperidine-2-carboxamide
CID 104914056
(2S,5R)-5-(aminomethyl)-N-ethyl-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782647
N-butyl-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 70296770
1-(1,3-benzoxazol-2-yl)-N-butyl-N-phenylpiperidine-4-carboxamide
CID 24584534
N-butyl-N-phenylazepane-1-carboxamide
CID 116656340
N-butyl-1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17120494
N-butyl-N-phenylprop-2-enamide
CID 43619884
4-(N-[(2R)-oxolane-2-carbonyl]anilino)butanoic acid
CID 104855556

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945334) is (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid is CCCCN(C(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1ccccc1.
What is the InChIKey of (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is CLXQZJMWWAOWEX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-11-17(12-7-5-4-6-8-12)15(18)13-9-10-14(21-13)16(19)20/h4-8,13-14H,2-3,9-11H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[butyl(phenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).