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

C15H21F3N4O2 — CID 134542799

IUPACtert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(F)cn2)C(F)(F)C1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(15(17,18)9-22)6-19-12-20-7-11(16)8-21-12/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,21)/t10-/m0/s1
InChIKeyLWDGGGQDOAFMKI-JTQLQIEISA-N
MW346.35 g/mol
LogP2.92
Rot. Bonds3

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

tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542799) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542799
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(F)cn2)C(F)(F)C1
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(15(17,18)9-22)6-19-12-20-7-11(16)8-21-12/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,21)/t10-/m0/s1
InChIKeyLWDGGGQDOAFMKI-JTQLQIEISA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
t-Butyl 1-(5-fluoro-2-(methylthio)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 129853752
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
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265874
4-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22135571
4-[[(5-Fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22135677
Tert-butyl 1'-(2-chloro-5-fluoropyrimidin-4-yl)-4,4'-bipiperidine-1-carboxylate
CID 24959603
Tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 134542799) is tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(F)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LWDGGGQDOAFMKI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-14(2,3)24-13(23)22-5-4-10(15(17,18)9-22)6-19-12-20-7-11(16)8-21-12/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 2.92, 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-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).