tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C16H24F2N4O2 — CID 134542726

IUPACtert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1
InChIInChI=1S/C16H24F2N4O2/c1-11-7-19-13(20-8-11)21-9-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,19,20,21)/t12-/m0/s1
InChIKeyDIMHBMYAZCJBTH-LBPRGKRZSA-N
MW342.39 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542726) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542726
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1
InChIInChI=1S/C16H24F2N4O2/c1-11-7-19-13(20-8-11)21-9-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,19,20,21)/t12-/m0/s1
InChIKeyDIMHBMYAZCJBTH-LBPRGKRZSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11142526, Example 67
CID 137533105
Tert-butyl 4-[[(2-aminopyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 49857007
Tert-butyl 4-[2-(pyrimidin-2-ylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 53501656
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
N-ethyl-5-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
CID 56712264
N-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}methyl)acetamide
CID 72926021
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)pivalamide
CID 91814074
1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
CID 95197065
Ethyl 4-[(2-tert-butylpyrimidin-5-yl)methylamino]piperidine-1-carboxylate
CID 121554595
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
4-[[(5-Fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22135677

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 134542726) is tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is DIMHBMYAZCJBTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-11-7-19-13(20-8-11)21-9-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).