[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C24H31N4O4+ — CID 87797364

IUPAC[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ccncn2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C24H30N4O4/c1-28(16-22(29)27-21-11-13-25-17-26-21)14-12-20(15-28)32-23(30)24(31,19-9-5-6-10-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,17,19-20,31H,5-6,9-10,12,14-16H2,1H3/p+1/t20?,24-,28?/m0/s1
InChIKeyBNCVHLAXIUTBFF-CJWSQJNTSA-O
MW439.54 g/mol
LogP2.26
Rot. Bonds7

About [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 87797364) has the molecular formula C24H31N4O4+ and a molecular weight of 439.54 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID87797364
Molecular FormulaC24H31N4O4+
Molecular Weight439.54 g/mol
Exact Mass439.23
IUPAC Name[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ccncn2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C24H30N4O4/c1-28(16-22(29)27-21-11-13-25-17-26-21)14-12-20(15-28)32-23(30)24(31,19-9-5-6-10-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,17,19-20,31H,5-6,9-10,12,14-16H2,1H3/p+1/t20?,24-,28?/m0/s1
InChIKeyBNCVHLAXIUTBFF-CJWSQJNTSA-O
XLogP2.26
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 89412335
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 72997194
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 89412318
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197870
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 87797364) is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CC(=O)Nc2ccncn2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is BNCVHLAXIUTBFF-CJWSQJNTSA-O. The full InChI is InChI=1S/C24H30N4O4/c1-28(16-22(29)27-21-11-13-25-17-26-21)14-12-20(15-28)32-23(30)24(31,19-9-5-6-10-19)18-7-3-2-4-8-18/h2-4,7-8,11,13,17,19-20,31H,5-6,9-10,12,14-16H2,1H3/p+1/t20?,24-,28?/m0/s1.
What are the key properties of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 439.54 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87797364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).