methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate

C16H27NO4 — CID 12629863

IUPACmethyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCC[C@@H]1O[C@@]1(C)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-5-6-7-10-13-16(2,21-13)15(19)17-11-8-9-12(17)14(18)20-3/h12-13H,4-11H2,1-3H3/t12?,13-,16+/m0/s1
InChIKeyZCENJVCYBVUJAC-XBUJOUKBSA-N
MW297.39 g/mol
LogP2.28
Rot. Bonds7

About methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 12629863) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID12629863
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Namemethyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCC[C@@H]1O[C@@]1(C)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-5-6-7-10-13-16(2,21-13)15(19)17-11-8-9-12(17)14(18)20-3/h12-13H,4-11H2,1-3H3/t12?,13-,16+/m0/s1
InChIKeyZCENJVCYBVUJAC-XBUJOUKBSA-N
XLogP2.28
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (CID 12629863) is methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is CCCCCC[C@@H]1O[C@@]1(C)C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZCENJVCYBVUJAC-XBUJOUKBSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-5-6-7-10-13-16(2,21-13)15(19)17-11-8-9-12(17)14(18)20-3/h12-13H,4-11H2,1-3H3/t12?,13-,16+/m0/s1.
What are the key properties of methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3S)-3-hexyl-2-methyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12629863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).