methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate

C18H25NO5 — CID 101453198

IUPACmethyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CC(=O)OC)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-23-17(21)10-14-8-9-15(11-18(22)24-2)19(14)16(12-20)13-6-4-3-5-7-13/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyNRLRERGKZGXDRK-XHSDSOJGSA-N
MW335.40 g/mol
LogP1.68
Rot. Bonds7

About methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate

methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate (PubChem CID 101453198) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
PubChem CID101453198
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CC(=O)OC)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-23-17(21)10-14-8-9-15(11-18(22)24-2)19(14)16(12-20)13-6-4-3-5-7-13/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyNRLRERGKZGXDRK-XHSDSOJGSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
(2R)-2-[(2R,5S)-2,5-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-1-yl]-2-phenylethanol
CID 71625811
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
(2S)-2-[(2R,5S)-2,5-bis(3-phenylpropyl)pyrrolidin-1-yl]-2-phenylethanol;hydrochloride
CID 44598298
(2S)-2-[(2R,5S)-2,5-diphenylpyrrolidin-1-yl]-2-phenylethanol
CID 11089186
(2S)-2-[(2R,5S)-2-methyl-5-prop-2-enylpyrrolidin-1-yl]-2-phenylethanol
CID 10776787
methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
CID 134900684
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
(3S,4R)-4-[(2-hydroxy-1-phenylethyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 22877802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate (CID 101453198) is methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CC(=O)OC)N1[C@@H](CO)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate?
The InChIKey is NRLRERGKZGXDRK-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H25NO5/c1-23-17(21)10-14-8-9-15(11-18(22)24-2)19(14)16(12-20)13-6-4-3-5-7-13/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate?
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate has a molecular weight of 335.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 101453198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).