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

C15H27NO2 — CID 130131630

IUPACtert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-10-13(16)12-8-5-4-6-9-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyQBFQSDYDPOSNDC-ZDUSSCGKSA-N
MW253.39 g/mol
LogP3.97
Rot. Bonds1

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

tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate (PubChem CID 130131630) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate
PubChem CID130131630
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1CCCCC1
InChIInChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-10-13(16)12-8-5-4-6-9-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyQBFQSDYDPOSNDC-ZDUSSCGKSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.97
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-cyclohexylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate (CID 130131630) is tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate?
The InChIKey is QBFQSDYDPOSNDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-10-13(16)12-8-5-4-6-9-12/h12-13H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyclohexylpyrrolidine-1-carboxylate is sourced from PubChem (CID 130131630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).