tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate

C17H31N3O3 — CID 129306101

IUPACtert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
SMILESCN1CCN(C(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)18-14-7-5-6-13(12-14)15(21)20-10-8-19(4)9-11-20/h13-14H,5-12H2,1-4H3,(H,18,22)/t13-,14+/m0/s1
InChIKeyOKOLRMVBZJIQQR-UONOGXRCSA-N
MW325.45 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate (PubChem CID 129306101) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
PubChem CID129306101
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
SMILESCN1CCN(C(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)18-14-7-5-6-13(12-14)15(21)20-10-8-19(4)9-11-20/h13-14H,5-12H2,1-4H3,(H,18,22)/t13-,14+/m0/s1
InChIKeyOKOLRMVBZJIQQR-UONOGXRCSA-N
XLogP1.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(piperidine-1-carbonyl)cyclobutyl]carbamate
CID 158395553
tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
CID 70920720
tert-butyl N-[(1R,3S)-3-(6-azaspiro[3.4]octane-6-carbonyl)cyclohexyl]carbamate
CID 99704826
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
tert-butyl N-[3-(piperidin-1-ylamino)cyclohexyl]carbamate
CID 83009142
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate (CID 129306101) is tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate is CN1CCN(C(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate?
The InChIKey is OKOLRMVBZJIQQR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)18-14-7-5-6-13(12-14)15(21)20-10-8-19(4)9-11-20/h13-14H,5-12H2,1-4H3,(H,18,22)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate is sourced from PubChem (CID 129306101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).