tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate

C14H22F2N4O2 — CID 146423576

IUPACtert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C14H22F2N4O2/c1-14(2,3)22-13(21)19-5-4-11(17)10(8-19)9-6-18-20(7-9)12(15)16/h6-7,10-12H,4-5,8,17H2,1-3H3/t10-,11+/m1/s1
InChIKeyUVBVPFYZQWYDHF-MNOVXSKESA-N
MW316.35 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 146423576) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID146423576
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Nametert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C14H22F2N4O2/c1-14(2,3)22-13(21)19-5-4-11(17)10(8-19)9-6-18-20(7-9)12(15)16/h6-7,10-12H,4-5,8,17H2,1-3H3/t10-,11+/m1/s1
InChIKeyUVBVPFYZQWYDHF-MNOVXSKESA-N
XLogP2.33
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl)carbamate
CID 121553681
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
CID 164639425
4-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 146279203
Tert-butyl 4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402214
tert-butyl (3R,4R)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402216
tert-butyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]carbamate
CID 152534661
Tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153332974
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide
CID 153339030
1-Methyl-3-[(1-methylpyrazol-4-yl)-(sulfamoylamino)methyl]piperidin-1-ium;2,2,2-trifluoroacetate
CID 164579929
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine-1-carboxylate
CID 166561620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 146423576) is tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](c2cnn(C(F)F)c2)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is UVBVPFYZQWYDHF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-14(2,3)22-13(21)19-5-4-11(17)10(8-19)9-6-18-20(7-9)12(15)16/h6-7,10-12H,4-5,8,17H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146423576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).