tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate

C16H29NO2 — CID 164667022

IUPACtert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC1CCCCC1
InChIInChI=1S/C16H29NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJEWAHRQJPNJVIR-AWEZNQCLSA-N
MW267.41 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate (PubChem CID 164667022) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate
PubChem CID164667022
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC1CCCCC1
InChIInChI=1S/C16H29NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJEWAHRQJPNJVIR-AWEZNQCLSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.36
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-(cyclohexylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate (CID 164667022) is tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is JEWAHRQJPNJVIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 4.36, 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-(cyclohexylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164667022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).