benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate

C13H15NO3 — CID 20603991

IUPACbenzyl 2-methyl-5-oxopyrrolidine-1-carboxylate
SMILESCC1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-10-7-8-12(15)14(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyCBJVDTYGDCVWIB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds2

About benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate

benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 20603991) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-5-oxopyrrolidine-1-carboxylate
PubChem CID20603991
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl 2-methyl-5-oxopyrrolidine-1-carboxylate
SMILESCC1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-10-7-8-12(15)14(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyCBJVDTYGDCVWIB-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Z-Pro-Prolinal
CID 122623
Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
benzyl (3aS,6aR)-4-acetyl-6-allyl-5-oxohexahydropyrrolo[3,2-b]pyrrole-1(2H)-carboxylate
CID 73355907
benzyl (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 490588
N-(Carbobenzyloxy)-DL-proline
CID 232388
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-1-N-Cbz-prolinamide
CID 6950961
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate (CID 20603991) is benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate is CC1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is CBJVDTYGDCVWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-7-8-12(15)14(10)13(16)17-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate?
benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 20603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).