tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride

C24H47Cl2N3O3 — CID 162120338

IUPACtert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C=O.Cl.Cl.N[C@H]1CCCC[C@@H]1CN1CCCCC1
InChIInChI=1S/C12H24N2.C12H21NO3.2ClH/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14;;/h11-12H,1-10,13H2;8-10H,4-7H2,1-3H3,(H,13,15);2*1H/t11-,12+;9-,10+;;/m11../s1
InChIKeyUWJBQLNIRPXADP-NRHLNHDASA-N
MW496.56 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride

tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride (PubChem CID 162120338) has the molecular formula C24H47Cl2N3O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
PubChem CID162120338
Molecular FormulaC24H47Cl2N3O3
Molecular Weight496.56 g/mol
Exact Mass495.30
IUPAC Nametert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C=O.Cl.Cl.N[C@H]1CCCC[C@@H]1CN1CCCCC1
InChIInChI=1S/C12H24N2.C12H21NO3.2ClH/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14;;/h11-12H,1-10,13H2;8-10H,4-7H2,1-3H3,(H,13,15);2*1H/t11-,12+;9-,10+;;/m11../s1
InChIKeyUWJBQLNIRPXADP-NRHLNHDASA-N
XLogP5.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
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
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007490
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 71159934
2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
CID 160550448
tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride?
The IUPAC name of tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride (CID 162120338) is tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C=O.Cl.Cl.N[C@H]1CCCC[C@@H]1CN1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride?
The InChIKey is UWJBQLNIRPXADP-NRHLNHDASA-N. The full InChI is InChI=1S/C12H24N2.C12H21NO3.2ClH/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14;1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14;;/h11-12H,1-10,13H2;8-10H,4-7H2,1-3H3,(H,13,15);2*1H/t11-,12+;9-,10+;;/m11../s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride?
tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride has a molecular weight of 496.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride is sourced from PubChem (CID 162120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).