ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate

C24H32N2O4 — CID 70094539

IUPACethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(C)[nH]c1=O
InChIInChI=1S/C24H32N2O4/c1-5-30-22(27)12-19-18(11-16(2)25-23(19)28)21-14-26(15-24(3,4)29)13-20(21)17-9-7-6-8-10-17/h6-11,20-21,29H,5,12-15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyKCLGZBSVGBXHSV-RTWAWAEBSA-N
MW412.53 g/mol
LogP2.74
Rot. Bonds7

About ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate

ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate (PubChem CID 70094539) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate
PubChem CID70094539
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(C)[nH]c1=O
InChIInChI=1S/C24H32N2O4/c1-5-30-22(27)12-19-18(11-16(2)25-23(19)28)21-14-26(15-24(3,4)29)13-20(21)17-9-7-6-8-10-17/h6-11,20-21,29H,5,12-15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyKCLGZBSVGBXHSV-RTWAWAEBSA-N
XLogP2.74
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 120761553
2-methyl-1-(3-phenylazetidin-1-yl)propan-2-ol
CID 104549809
ethyl (3R,4S)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-phenylpyrrolidine-1-carboxylate
CID 134506945
N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide
CID 144791505
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
ethyl 2-[(2R,6R,7R)-2-hydroxy-6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl]acetate
CID 11697757
ethyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 7184062
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide
CID 54140949
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120769240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate (CID 70094539) is ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate is CCOC(=O)Cc1c([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(C)[nH]c1=O.
What is the InChIKey of ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is KCLGZBSVGBXHSV-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-30-22(27)12-19-18(11-16(2)25-23(19)28)21-14-26(15-24(3,4)29)13-20(21)17-9-7-6-8-10-17/h6-11,20-21,29H,5,12-15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1.
What are the key properties of ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate?
ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 412.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 70094539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).