methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate

C18H26N4O3 — CID 45232321

IUPACmethyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-25-17(24)4-3-16(23)22-12-7-15(13-22)14-5-10-21(11-6-14)18-19-8-2-9-20-18/h2,8-9,14-15H,3-7,10-13H2,1H3
InChIKeyYYMDEVUGBCTOAT-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.49
Rot. Bonds5

About methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate

methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate (PubChem CID 45232321) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate
PubChem CID45232321
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Namemethyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-25-17(24)4-3-16(23)22-12-7-15(13-22)14-5-10-21(11-6-14)18-19-8-2-9-20-18/h2,8-9,14-15H,3-7,10-13H2,1H3
InChIKeyYYMDEVUGBCTOAT-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-(1-(pyrimidin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54580903
methyl (5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233892
1-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3232641
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502240
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97370141
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97370274
1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 97402597
2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97449740
3-Methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolidine-2,5-dione
CID 137635604
3-Propan-2-yl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrrolidine-2,5-dione
CID 137661792
N-butyl-2-[1-(2-methoxy-4-pyrimidinyl)-4-piperidyl]-N-methylacetamide
CID 53189240
4-[4-(Methoxymethyl)-1-(pyrimidin-2-YL)pyrrolidine-3-carbonyl]morpholine
CID 124051908

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate (CID 45232321) is methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate is COC(=O)CCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate?
The InChIKey is YYMDEVUGBCTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-25-17(24)4-3-16(23)22-12-7-15(13-22)14-5-10-21(11-6-14)18-19-8-2-9-20-18/h2,8-9,14-15H,3-7,10-13H2,1H3.
What are the key properties of methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate?
methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate has a molecular weight of 346.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 45232321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).