methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate

C14H21N3O4 — CID 79037622

IUPACmethyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C14H21N3O4/c1-15-11(7-12(18)16(2)14(15)20)9-17-6-4-5-10(8-17)13(19)21-3/h7,10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRSQZULNKUJHFIT-JTQLQIEISA-N
MW295.34 g/mol
LogP-0.53
Rot. Bonds3

About methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate

methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 79037622) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate
PubChem CID79037622
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C14H21N3O4/c1-15-11(7-12(18)16(2)14(15)20)9-17-6-4-5-10(8-17)13(19)21-3/h7,10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRSQZULNKUJHFIT-JTQLQIEISA-N
XLogP-0.53
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-2-carboxylate
CID 79835424
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 79046296
6-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 63312584
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
methyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104956290
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate (CID 79037622) is methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2cc(=O)n(C)c(=O)n2C)C1.
What is the InChIKey of methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is RSQZULNKUJHFIT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-11(7-12(18)16(2)14(15)20)9-17-6-4-5-10(8-17)13(19)21-3/h7,10H,4-6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate?
methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 79037622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).