tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate

C20H35NO2 — CID 57265077

IUPACtert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1=CCCCC1)CC1CCCCC1
InChIInChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-18(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h10,17-18H,4-9,11-15H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyBKCYQKOFEPSSBR-GOSISDBHSA-N
MW321.50 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate (PubChem CID 57265077) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate
PubChem CID57265077
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Nametert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1=CCCCC1)CC1CCCCC1
InChIInChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-18(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h10,17-18H,4-9,11-15H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyBKCYQKOFEPSSBR-GOSISDBHSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate (CID 57265077) is tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC1=CCCCC1)CC1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate?
The InChIKey is BKCYQKOFEPSSBR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H35NO2/c1-20(2,3)23-19(22)21-18(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h10,17-18H,4-9,11-15H2,1-3H3,(H,21,22)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate has a molecular weight of 321.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyclohexen-1-yl)-3-cyclohexylpropan-2-yl]carbamate is sourced from PubChem (CID 57265077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).