ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate

C12H17N3O4 — CID 81344395

IUPACethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1
InChIInChI=1S/C12H17N3O4/c1-2-19-11(17)8-4-3-5-15(7-8)10(16)9-6-13-12(18)14-9/h6,8H,2-5,7H2,1H3,(H2,13,14,18)/t8-/m0/s1
InChIKeyIXOGCGSSIQTQQH-QMMMGPOBSA-N
MW267.28 g/mol
LogP0.12
Rot. Bonds3

About ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 81344395) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID81344395
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nameethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1
InChIInChI=1S/C12H17N3O4/c1-2-19-11(17)8-4-3-5-15(7-8)10(16)9-6-13-12(18)14-9/h6,8H,2-5,7H2,1H3,(H2,13,14,18)/t8-/m0/s1
InChIKeyIXOGCGSSIQTQQH-QMMMGPOBSA-N
XLogP0.12
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate (CID 81344395) is ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1.
What is the InChIKey of ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is IXOGCGSSIQTQQH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-11(17)8-4-3-5-15(7-8)10(16)9-6-13-12(18)14-9/h6,8H,2-5,7H2,1H3,(H2,13,14,18)/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 81344395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).