tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate

C16H23NO2 — CID 53487886

IUPACtert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-9-10-17(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyJYKKEFNKRYSTNF-CQSZACIVSA-N
MW261.37 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate

tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate (PubChem CID 53487886) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
PubChem CID53487886
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-9-10-17(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyJYKKEFNKRYSTNF-CQSZACIVSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-1-benzylpyrrolidine-3-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

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
1-(1-Benzylpyrrolidin-3-yl)ethan-1-one
CID 357952
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Methyl 1-(4-methylbenzyl)-4-piperidinecarboxylate
CID 1475086
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate (CID 53487886) is tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate?
The InChIKey is JYKKEFNKRYSTNF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-9-10-17(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate?
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 53487886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).