tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate

C17H28N4O3 — CID 126813145

IUPACtert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C17H28N4O3/c1-11-14(10-20(6)19-11)18-15(22)13-8-7-9-21(12(13)2)16(23)24-17(3,4)5/h10,12-13H,7-9H2,1-6H3,(H,18,22)/t12-,13-/m1/s1
InChIKeyLSYFEUIFTSJNRN-CHWSQXEVSA-N
MW336.44 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate (PubChem CID 126813145) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate
PubChem CID126813145
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C17H28N4O3/c1-11-14(10-20(6)19-11)18-15(22)13-8-7-9-21(12(13)2)16(23)24-17(3,4)5/h10,12-13H,7-9H2,1-6H3,(H,18,22)/t12-,13-/m1/s1
InChIKeyLSYFEUIFTSJNRN-CHWSQXEVSA-N
XLogP2.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
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CID 135342070
Tert-butyl 4-[2-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
CID 146598793
tert-Butyl 4-(4-amino-3-(difluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 146599054
tert-butyl N-[1-[4-(1-aminoethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 169120418
tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 169120734
tert-butyl N-[1-[4-[(1R)-1-aminoethyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 170089600
Tert-butyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidine-3-carboxylate
CID 175181366
Tert-butyl 4-[3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 176132752
Tert-butyl 4-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]piperazine-1-carboxylate
CID 176396244
Tert-butyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705240
(2S,4S)-4-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-oxopiperidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate (CID 126813145) is tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate is Cc1nn(C)cc1NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is LSYFEUIFTSJNRN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-14(10-20(6)19-11)18-15(22)13-8-7-9-21(12(13)2)16(23)24-17(3,4)5/h10,12-13H,7-9H2,1-6H3,(H,18,22)/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 126813145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).