tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate

C21H32FN3O4 — CID 168962634

IUPACtert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(C(=O)c2cc(F)nn2C2CCCCO2)CC1
InChIInChI=1S/C21H32FN3O4/c1-21(2,3)29-20(27)24(4)15-10-8-14(9-11-15)19(26)16-13-17(22)23-25(16)18-7-5-6-12-28-18/h13-15,18H,5-12H2,1-4H3
InChIKeyHVNHMKAJTJRJBX-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate (PubChem CID 168962634) has the molecular formula C21H32FN3O4 and a molecular weight of 409.50 g/mol. Its IUPAC name is tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate
PubChem CID168962634
Molecular FormulaC21H32FN3O4
Molecular Weight409.50 g/mol
Exact Mass409.24
IUPAC Nametert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(C(=O)c2cc(F)nn2C2CCCCO2)CC1
InChIInChI=1S/C21H32FN3O4/c1-21(2,3)29-20(27)24(4)15-10-8-14(9-11-15)19(26)16-13-17(22)23-25(16)18-7-5-6-12-28-18/h13-15,18H,5-12H2,1-4H3
InChIKeyHVNHMKAJTJRJBX-UHFFFAOYSA-N
XLogP4.33
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
CID 167351106
tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
CID 175416089
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
CID 171067925
tert-butyl N-methyl-N-[1-[6-(oxolan-2-yl)pyrimidin-4-yl]azetidin-3-yl]carbamate
CID 126849898
2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid
CID 123437224
tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
CID 87119309
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate (CID 168962634) is tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(C(=O)c2cc(F)nn2C2CCCCO2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is HVNHMKAJTJRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4/c1-21(2,3)29-20(27)24(4)15-10-8-14(9-11-15)19(26)16-13-17(22)23-25(16)18-7-5-6-12-28-18/h13-15,18H,5-12H2,1-4H3.
What are the key properties of tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 409.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-fluoro-1-(oxan-2-yl)pyrazole-5-carbonyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 168962634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).