tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate

C17H28N4O3 — CID 99787872

IUPACtert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)nn1C
InChIInChI=1S/C17H28N4O3/c1-11-10-14(19-20(11)6)15(22)18-13-8-7-9-21(12(13)2)16(23)24-17(3,4)5/h10,12-13H,7-9H2,1-6H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyHXHCAMLMJFDLIV-OLZOCXBDSA-N
MW336.44 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate (PubChem CID 99787872) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate
PubChem CID99787872
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)nn1C
InChIInChI=1S/C17H28N4O3/c1-11-10-14(19-20(11)6)15(22)18-13-8-7-9-21(12(13)2)16(23)24-17(3,4)5/h10,12-13H,7-9H2,1-6H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyHXHCAMLMJFDLIV-OLZOCXBDSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 113263276
tert-butyl 2-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 104955716
N-[2-(bromomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 114219227
tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 104954264
N-[2-(aminomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 119610682
2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]propanoic acid
CID 107256740
tert-butyl 2-methyl-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 104955727
tert-butyl 2-methyl-3-(2-methylpentan-3-ylamino)piperidine-1-carboxylate
CID 107256769
tert-butyl 2-methyl-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 104955758
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
tert-butyl 2-methyl-3-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104954209
tert-butyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]piperidine-1-carboxylate
CID 107256654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate (CID 99787872) is tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate is Cc1cc(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)nn1C.
What is the InChIKey of tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is HXHCAMLMJFDLIV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-10-14(19-20(11)6)15(22)18-13-8-7-9-21(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,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 99787872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).