tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate

C18H33N3O3 — CID 163425459

IUPACtert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1(C)CC(=O)N(CC2CCCCC2)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O3/c1-17(2,3)24-16(23)20(5)13-18(4)11-15(22)21(19-18)12-14-9-7-6-8-10-14/h14,19H,6-13H2,1-5H3
InChIKeyAMCFQTTWZAPGOB-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 163425459) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID163425459
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1(C)CC(=O)N(CC2CCCCC2)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O3/c1-17(2,3)24-16(23)20(5)13-18(4)11-15(22)21(19-18)12-14-9-7-6-8-10-14/h14,19H,6-13H2,1-5H3
InChIKeyAMCFQTTWZAPGOB-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
tert-butyl N-(3-cyclobutyl-2-oxopropyl)-N-methylcarbamate
CID 165466706
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-methylcarbamate
CID 107245079
tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
CID 66665437
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid
CID 139416419
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-N-methylcarbamate
CID 98454271
tert-butyl N-methyl-N-(2-piperidin-2-ylethyl)carbamate
CID 43187181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate (CID 163425459) is tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate is CN(CC1(C)CC(=O)N(CC2CCCCC2)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is AMCFQTTWZAPGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-17(2,3)24-16(23)20(5)13-18(4)11-15(22)21(19-18)12-14-9-7-6-8-10-14/h14,19H,6-13H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 339.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 163425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).