methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate

C13H18N4O3 — CID 115537541

IUPACmethyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(=O)Nc2ncccn2)C1
InChIInChI=1S/C13H18N4O3/c1-20-12(19)10-4-2-7-17(8-10)9-11(18)16-13-14-5-3-6-15-13/h3,5-6,10H,2,4,7-9H2,1H3,(H,14,15,16,18)/t10-/m0/s1
InChIKeyJZUAHDDDALTOFP-JTQLQIEISA-N
MW278.31 g/mol
LogP0.30
Rot. Bonds4

About methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate

methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate (PubChem CID 115537541) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate
PubChem CID115537541
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(=O)Nc2ncccn2)C1
InChIInChI=1S/C13H18N4O3/c1-20-12(19)10-4-2-7-17(8-10)9-11(18)16-13-14-5-3-6-15-13/h3,5-6,10H,2,4,7-9H2,1H3,(H,14,15,16,18)/t10-/m0/s1
InChIKeyJZUAHDDDALTOFP-JTQLQIEISA-N
XLogP0.30
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 78920387
methyl 4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]morpholine-2-carboxylate
CID 115537416
methyl (3S)-1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 79037832
methyl (3S)-1-[2-(2-acetylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 79047605
methyl (3S)-1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79046631
N-pyrimidin-2-yl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 60978048
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-pyrimidin-2-ylacetamide
CID 79410787
methyl (3S)-1-[2-(furan-2-carbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 115537539
2-(3-methylpiperazin-1-yl)-N-pyrimidin-2-ylacetamide
CID 65450346
methyl (3S)-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylate
CID 79038488

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate (CID 115537541) is methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CC(=O)Nc2ncccn2)C1.
What is the InChIKey of methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate?
The InChIKey is JZUAHDDDALTOFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-12(19)10-4-2-7-17(8-10)9-11(18)16-13-14-5-3-6-15-13/h3,5-6,10H,2,4,7-9H2,1H3,(H,14,15,16,18)/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 115537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).