methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate

C16H19NO4 — CID 154879873

IUPACmethyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CO2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-16(19)13-9-17(15(18)14-10-21-14)8-12(13)7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-,14?/m1/s1
InChIKeyVAJOSBYUKZWZRP-ZFXTZCCVSA-N
MW289.33 g/mol
LogP0.88
Rot. Bonds4

About methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 154879873) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate
PubChem CID154879873
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CO2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-16(19)13-9-17(15(18)14-10-21-14)8-12(13)7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-,14?/m1/s1
InChIKeyVAJOSBYUKZWZRP-ZFXTZCCVSA-N
XLogP0.88
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate (CID 154879873) is methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)C2CO2)C[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is VAJOSBYUKZWZRP-ZFXTZCCVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-16(19)13-9-17(15(18)14-10-21-14)8-12(13)7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-,14?/m1/s1.
What are the key properties of methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-benzyl-1-(oxirane-2-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 154879873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).