benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate

C15H21NO2 — CID 59963031

IUPACbenzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)14-9-6-10-16(14)15(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyKLLMCBRSPYDZHY-AWEZNQCLSA-N
MW247.34 g/mol
LogP3.44
Rot. Bonds3

About benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate

benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 59963031) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID59963031
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namebenzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)14-9-6-10-16(14)15(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-/m0/s1
InChIKeyKLLMCBRSPYDZHY-AWEZNQCLSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
Mlv 6976
CID 65882
Z-D-Prolinol
CID 5314177
(1-Cyano-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10198752
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-1-N-Cbz-prolinamide
CID 6950961
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
1-N-Cbz-3-pyrrolidinone
CID 561203
Benzyl 3-pyrroline-1-carboxylate
CID 643471

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate (CID 59963031) is benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is KLLMCBRSPYDZHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)14-9-6-10-16(14)15(17)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate?
benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59963031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).