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

C22H42N2O2 — CID 59007526

IUPACtert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCCCCC[C@H]1CCCN(CC2CCCCC2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H42N2O2/c1-5-6-7-11-18-12-10-15-24(16-18)17-19-13-8-9-14-20(19)23-21(25)26-22(2,3)4/h18-20H,5-17H2,1-4H3,(H,23,25)/t18-,19?,20?/m0/s1
InChIKeyLHNDLGORJMBGHD-HDYDNRTBSA-N
MW366.59 g/mol
LogP5.36
Rot. Bonds7

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

tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 59007526) has the molecular formula C22H42N2O2 and a molecular weight of 366.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID59007526
Molecular FormulaC22H42N2O2
Molecular Weight366.59 g/mol
Exact Mass366.32
IUPAC Nametert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCCCCC[C@H]1CCCN(CC2CCCCC2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H42N2O2/c1-5-6-7-11-18-12-10-15-24(16-18)17-19-13-8-9-14-20(19)23-21(25)26-22(2,3)4/h18-20H,5-17H2,1-4H3,(H,23,25)/t18-,19?,20?/m0/s1
InChIKeyLHNDLGORJMBGHD-HDYDNRTBSA-N
XLogP5.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.36
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-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate (CID 59007526) is tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate is CCCCC[C@H]1CCCN(CC2CCCCC2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is LHNDLGORJMBGHD-HDYDNRTBSA-N. The full InChI is InChI=1S/C22H42N2O2/c1-5-6-7-11-18-12-10-15-24(16-18)17-19-13-8-9-14-20(19)23-21(25)26-22(2,3)4/h18-20H,5-17H2,1-4H3,(H,23,25)/t18-,19?,20?/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 366.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-3-pentylpiperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 59007526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).