tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate

C21H38N2O3 — CID 71159934

IUPACtert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESC/C=C/COC1CCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O3/c1-5-6-15-25-18-11-13-23(14-12-18)16-17-9-7-8-10-19(17)22-20(24)26-21(2,3)4/h5-6,17-19H,7-16H2,1-4H3,(H,22,24)/b6-5+/t17-,19+/m0/s1
InChIKeyHXKZFBSUKJBMRW-IIMPKJCBSA-N
MW366.55 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 71159934) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID71159934
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Nametert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESC/C=C/COC1CCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O3/c1-5-6-15-25-18-11-13-23(14-12-18)16-17-9-7-8-10-19(17)22-20(24)26-21(2,3)4/h5-6,17-19H,7-16H2,1-4H3,(H,22,24)/b6-5+/t17-,19+/m0/s1
InChIKeyHXKZFBSUKJBMRW-IIMPKJCBSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007490
tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
CID 162120338
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 158128680
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate (CID 71159934) is tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate is C/C=C/COC1CCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is HXKZFBSUKJBMRW-IIMPKJCBSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-5-6-15-25-18-11-13-23(14-12-18)16-17-9-7-8-10-19(17)22-20(24)26-21(2,3)4/h5-6,17-19H,7-16H2,1-4H3,(H,22,24)/b6-5+/t17-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 366.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 71159934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).