tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate

C16H25ClN4O2 — CID 97167321

IUPACtert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ncn1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-7-5-6-12(10-21)9-20(4)14-8-13(17)18-11-19-14/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyUXMHMOOKOBRCJI-LBPRGKRZSA-N
MW340.86 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167321) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167321
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ncn1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-7-5-6-12(10-21)9-20(4)14-8-13(17)18-11-19-14/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyUXMHMOOKOBRCJI-LBPRGKRZSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291
6-chloro-N-(cyclobutylmethyl)-N-methylpyrimidin-4-amine
CID 62856781
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl 3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71648386
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate (CID 97167321) is tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UXMHMOOKOBRCJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-7-5-6-12(10-21)9-20(4)14-8-13(17)18-11-19-14/h8,11-12H,5-7,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).