benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate

C16H20N2O4 — CID 59548489

IUPACbenzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC[C@@]1(C(=O)NCC=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(14(20)17-9-11-19)8-5-10-18(16)15(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyPGMVIQOZGZVMEH-INIZCTEOSA-N
MW304.35 g/mol
LogP1.49
Rot. Bonds5

About benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 59548489) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID59548489
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC[C@@]1(C(=O)NCC=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20N2O4/c1-16(14(20)17-9-11-19)8-5-10-18(16)15(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyPGMVIQOZGZVMEH-INIZCTEOSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
CID 152747998

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate (CID 59548489) is benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate is C[C@@]1(C(=O)NCC=O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is PGMVIQOZGZVMEH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(14(20)17-9-11-19)8-5-10-18(16)15(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,11H,5,8-10,12H2,1H3,(H,17,20)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59548489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).