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

C16H21NO4 — CID 102944500

IUPAC(2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCN(Cc1ccccc1)C(=O)[C@@H]1CC[C@H](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)/t13-,14+/m0/s1
InChIKeyFNGDDHSBJZKIJA-UONOGXRCSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds6

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

(2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944500) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944500
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCCN(Cc1ccccc1)C(=O)[C@@H]1CC[C@H](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)/t13-,14+/m0/s1
InChIKeyFNGDDHSBJZKIJA-UONOGXRCSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid (CID 102944500) is (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid is CCCN(Cc1ccccc1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is FNGDDHSBJZKIJA-UONOGXRCSA-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)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-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 (2R,5S)-5-[benzyl(propyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).