tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate

C18H35N3O2 — CID 46175623

IUPACtert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCC(C)N1CCN([C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H35N3O2/c1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5/h14-16H,6-13H2,1-5H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyGQYOAHOYDLCCND-CVEARBPZSA-N
MW325.50 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate (PubChem CID 46175623) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
PubChem CID46175623
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCC(C)N1CCN([C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H35N3O2/c1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5/h14-16H,6-13H2,1-5H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyGQYOAHOYDLCCND-CVEARBPZSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate (CID 46175623) is tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate is CC(C)N1CCN([C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The InChIKey is GQYOAHOYDLCCND-CVEARBPZSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5/h14-16H,6-13H2,1-5H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate has a molecular weight of 325.50 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 46175623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).