methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate

C16H19N3O4 — CID 134069333

IUPACmethyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C16H19N3O4/c1-23-15(21)10-14(20)18-8-6-11(7-9-18)19-13-5-3-2-4-12(13)17-16(19)22/h2-5,11H,6-10H2,1H3,(H,17,22)
InChIKeySDSJOYYPAQVKCM-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.06
Rot. Bonds3

About methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate

methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate (PubChem CID 134069333) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
PubChem CID134069333
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C16H19N3O4/c1-23-15(21)10-14(20)18-8-6-11(7-9-18)19-13-5-3-2-4-12(13)17-16(19)22/h2-5,11H,6-10H2,1H3,(H,17,22)
InChIKeySDSJOYYPAQVKCM-UHFFFAOYSA-N
XLogP1.06
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]butanamide
CID 60565714
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172968233
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968221
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]prop-2-enamide
CID 172967751
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
N-[2-(dimethylamino)-2-oxoethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 136577151
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate (CID 134069333) is methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate is COC(=O)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate?
The InChIKey is SDSJOYYPAQVKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-15(21)10-14(20)18-8-6-11(7-9-18)19-13-5-3-2-4-12(13)17-16(19)22/h2-5,11H,6-10H2,1H3,(H,17,22).
What are the key properties of methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate?
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate has a molecular weight of 317.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 134069333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).