tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate

C16H25ClN4O2 — CID 71970942

IUPACtert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCCN(c2ncc(Cl)cn2)C1
InChIInChI=1S/C16H25ClN4O2/c1-11(20-15(22)23-16(2,3)4)12-6-5-7-21(10-12)14-18-8-13(17)9-19-14/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyKREBTMKOQJYRQT-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate

tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate (PubChem CID 71970942) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate
PubChem CID71970942
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCCN(c2ncc(Cl)cn2)C1
InChIInChI=1S/C16H25ClN4O2/c1-11(20-15(22)23-16(2,3)4)12-6-5-7-21(10-12)14-18-8-13(17)9-19-14/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyKREBTMKOQJYRQT-UHFFFAOYSA-N
XLogP3.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(1R)-1-[(3R)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]ethyl]carbamate
CID 99855102
tert-butyl N-[(1R)-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]ethyl]carbamate
CID 97086186
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]propan-2-yl]carbamate
CID 94518257
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
N-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357525
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881683
tert-butyl N-[(1R)-1-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]ethyl]carbamate
CID 97086168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate (CID 71970942) is tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C1CCCN(c2ncc(Cl)cn2)C1.
What is the InChIKey of tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate?
The InChIKey is KREBTMKOQJYRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-11(20-15(22)23-16(2,3)4)12-6-5-7-21(10-12)14-18-8-13(17)9-19-14/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate?
tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate has a molecular weight of 340.86 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 71970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).