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

C37H74N6O4 — CID 159616114

IUPACtert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
SMILESC.CC(C)N1CCN(C2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCN([C@H]2CCCC(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/2C18H35N3O2.CH4/c2*1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5;/h2*14-16H,6-13H2,1-5H3,(H,19,22);1H4/t15?,16-;15-,16?;/m01./s1
InChIKeyMNHQDXZADRROBZ-GRGNDPPASA-N
MW667.04 g/mol
LogP6.33
Rot. Bonds6

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

tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane (PubChem CID 159616114) has the molecular formula C37H74N6O4 and a molecular weight of 667.04 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
PubChem CID159616114
Molecular FormulaC37H74N6O4
Molecular Weight667.04 g/mol
Exact Mass666.58
IUPAC Nametert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
SMILESC.CC(C)N1CCN(C2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCN([C@H]2CCCC(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/2C18H35N3O2.CH4/c2*1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5;/h2*14-16H,6-13H2,1-5H3,(H,19,22);1H4/t15?,16-;15-,16?;/m01./s1
InChIKeyMNHQDXZADRROBZ-GRGNDPPASA-N
XLogP6.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane with MolForge

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Related Compounds

tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
CID 58235997
tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
CID 70920720
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 59424157
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
CID 91363143
methyl 1-cyclobutyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 112544651
tert-butyl N-[1-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 94147044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane?
The IUPAC name of tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane (CID 159616114) is tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane is C.CC(C)N1CCN(C2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1.CC(C)N1CCN([C@H]2CCCC(NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane?
The InChIKey is MNHQDXZADRROBZ-GRGNDPPASA-N. The full InChI is InChI=1S/2C18H35N3O2.CH4/c2*1-14(2)20-9-11-21(12-10-20)16-8-6-7-15(13-16)19-17(22)23-18(3,4)5;/h2*14-16H,6-13H2,1-5H3,(H,19,22);1H4/t15?,16-;15-,16?;/m01./s1.
What are the key properties of tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane?
tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane has a molecular weight of 667.04 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane is sourced from PubChem (CID 159616114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).