tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate

C23H44N2O2 — CID 59007431

IUPACtert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate
SMILESCCCCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H44N2O2/c1-5-6-7-8-12-19-13-11-16-25(17-19)18-20-14-9-10-15-21(20)24-22(26)27-23(2,3)4/h19-21H,5-18H2,1-4H3,(H,24,26)/t19?,20-,21+/m0/s1
InChIKeyGUHQZXOJXSCJON-GJGLBJJNSA-N
MW380.62 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate (PubChem CID 59007431) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate
PubChem CID59007431
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Nametert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate
SMILESCCCCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H44N2O2/c1-5-6-7-8-12-19-13-11-16-25(17-19)18-20-14-9-10-15-21(20)24-22(26)27-23(2,3)4/h19-21H,5-18H2,1-4H3,(H,24,26)/t19?,20-,21+/m0/s1
InChIKeyGUHQZXOJXSCJON-GJGLBJJNSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate (CID 59007431) is tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate is CCCCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate?
The InChIKey is GUHQZXOJXSCJON-GJGLBJJNSA-N. The full InChI is InChI=1S/C23H44N2O2/c1-5-6-7-8-12-19-13-11-16-25(17-19)18-20-14-9-10-15-21(20)24-22(26)27-23(2,3)4/h19-21H,5-18H2,1-4H3,(H,24,26)/t19?,20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate has a molecular weight of 380.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 59007431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).