tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate

C15H23ClN4O2 — CID 97174203

IUPACtert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nccc(Cl)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-10-11-6-4-5-9-20(11)13-17-8-7-12(16)19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyDOXICUGCPBCZGF-NSHDSACASA-N
MW326.83 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate (PubChem CID 97174203) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
PubChem CID97174203
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nccc(Cl)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-10-11-6-4-5-9-20(11)13-17-8-7-12(16)19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyDOXICUGCPBCZGF-NSHDSACASA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
CID 71632412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate (CID 97174203) is tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nccc(Cl)n1.
What is the InChIKey of tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate?
The InChIKey is DOXICUGCPBCZGF-NSHDSACASA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-10-11-6-4-5-9-20(11)13-17-8-7-12(16)19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate has a molecular weight of 326.83 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).