(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide

C21H29NO3 — CID 6482233

IUPAC(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide
SMILESC=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-11-14-18-19(16(2)21(24)25-18)20(23)22-15-17-12-9-8-10-13-17/h8-10,12-13,18-19H,2-7,11,14-15H2,1H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyGIICCEXKBOLWGE-RBUKOAKNSA-N
MW343.47 g/mol
LogP4.15
Rot. Bonds10

About (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide

(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide (PubChem CID 6482233) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide
PubChem CID6482233
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide
SMILESC=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-3-4-5-6-7-11-14-18-19(16(2)21(24)25-18)20(23)22-15-17-12-9-8-10-13-17/h8-10,12-13,18-19H,2-7,11,14-15H2,1H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyGIICCEXKBOLWGE-RBUKOAKNSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide?
The IUPAC name of (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide (CID 6482233) is (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide?
The canonical SMILES for (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide is C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide?
The InChIKey is GIICCEXKBOLWGE-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-6-7-11-14-18-19(16(2)21(24)25-18)20(23)22-15-17-12-9-8-10-13-17/h8-10,12-13,18-19H,2-7,11,14-15H2,1H3,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide?
(2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-benzyl-4-methylidene-2-octyl-5-oxooxolane-3-carboxamide is sourced from PubChem (CID 6482233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).