tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate

C16H25ClN4O2 — CID 97167031

IUPACtert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(Cc2ccnc(Cl)n2)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20(4)13-6-5-9-21(11-13)10-12-7-8-18-14(17)19-12/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeySALKNKKLDGFPIA-CYBMUJFWSA-N
MW340.86 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 97167031) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate
PubChem CID97167031
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(Cc2ccnc(Cl)n2)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20(4)13-6-5-9-21(11-13)10-12-7-8-18-14(17)19-12/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeySALKNKKLDGFPIA-CYBMUJFWSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-3-yl]carbamate
CID 97167017
tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
CID 71632412
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl N-methyl-N-[1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]carbamate
CID 71977139
tert-butyl N-[(3R)-1-[2-(furan-2-yl)-2-oxoethyl]piperidin-3-yl]-N-methylcarbamate
CID 97167011
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58080852
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-methyl-N-[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 66805506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate (CID 97167031) is tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(Cc2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is SALKNKKLDGFPIA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)20(4)13-6-5-9-21(11-13)10-12-7-8-18-14(17)19-12/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 340.86 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).