tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate

C16H23NO2 — CID 40575588

IUPACtert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJZGHZJDPCJDSTP-AWEZNQCLSA-N
MW261.37 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate (PubChem CID 40575588) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate
PubChem CID40575588
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJZGHZJDPCJDSTP-AWEZNQCLSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate (CID 40575588) is tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate?
The InChIKey is JZGHZJDPCJDSTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzylpyrrolidine-1-carboxylate is sourced from PubChem (CID 40575588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).