tert-butyl 3-benzylpyrrolidine-3-carboxylate

C16H23NO2 — CID 156631335

IUPACtert-butyl 3-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCNC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(9-10-17-12-16)11-13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3
InChIKeyREYXQDYATJNNCH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 3-benzylpyrrolidine-3-carboxylate

tert-butyl 3-benzylpyrrolidine-3-carboxylate (PubChem CID 156631335) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 3-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzylpyrrolidine-3-carboxylate
PubChem CID156631335
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 3-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2)CCNC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(9-10-17-12-16)11-13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3
InChIKeyREYXQDYATJNNCH-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium
CID 87709810
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
4-benzylpiperidine-4-carboxylic acid
CID 18365178
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
CID 58136299
3-benzyl-N,N-dimethylpiperidine-3-carboxamide
CID 86184563
(3R)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 95804070
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
CID 63145986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 3-benzylpyrrolidine-3-carboxylate (CID 156631335) is tert-butyl 3-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-benzylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2)CCNC1.
What is the InChIKey of tert-butyl 3-benzylpyrrolidine-3-carboxylate?
The InChIKey is REYXQDYATJNNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(9-10-17-12-16)11-13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-benzylpyrrolidine-3-carboxylate?
tert-butyl 3-benzylpyrrolidine-3-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 156631335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).