5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid

C16H21NO4 — CID 102687761

IUPAC5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C16H21NO4/c1-2-10-17(11-12-6-4-3-5-7-12)15(18)13-8-9-14(21-13)16(19)20/h3-7,13-14H,2,8-11H2,1H3,(H,19,20)
InChIKeyFNGDDHSBJZKIJA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds6

About 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid

5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102687761) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102687761
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C16H21NO4/c1-2-10-17(11-12-6-4-3-5-7-12)15(18)13-8-9-14(21-13)16(19)20/h3-7,13-14H,2,8-11H2,1H3,(H,19,20)
InChIKeyFNGDDHSBJZKIJA-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-Carboxy-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459545
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
N-benzyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-methylacetamide
CID 40781615
[(2S,3S,4R)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 102365423
(2S,5R)-5-[cyclopentyl-[2-(2-fluorophenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 138028384
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 164638073
N-benzyl-N-methyloxolane-2-carboxamide
CID 2947453
[(2R,3S,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 71524525
[(2S,3S,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 138966687
Ethyl 2-[(4-fluorophenyl)methyl-(oxolane-2-carbonyl)amino]acetate
CID 53552628
5-[[(4-Fluorophenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 55053710
5-[[(3-Fluorophenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 55054309

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid (CID 102687761) is 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid is CCCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is FNGDDHSBJZKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-10-17(11-12-6-4-3-5-7-12)15(18)13-8-9-14(21-13)16(19)20/h3-7,13-14H,2,8-11H2,1H3,(H,19,20).
What are the key properties of 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102687761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).