tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate

C15H28N2O2 — CID 129387241

IUPACtert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C1CCCCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-13-10-16-9-12(13)11-7-5-4-6-8-11/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyJKFONBAELDEELK-QWHCGFSZSA-N
MW268.40 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate (PubChem CID 129387241) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate
PubChem CID129387241
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C1CCCCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-13-10-16-9-12(13)11-7-5-4-6-8-11/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyJKFONBAELDEELK-QWHCGFSZSA-N
XLogP2.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-cyclohexylpyrrolidin-3-yl)carbamate
CID 18939351
tert-butyl N-(4-cyclopentylpyrrolidin-3-yl)carbamate
CID 18939323
tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
CID 22871748
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
CID 137480616
tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 134813670
tert-butyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 132585275
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate (CID 129387241) is tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate?
The InChIKey is JKFONBAELDEELK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-13-10-16-9-12(13)11-7-5-4-6-8-11/h11-13,16H,4-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate has a molecular weight of 268.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 129387241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).