tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate

C19H27NO5 — CID 44597262

IUPACtert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](CO)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-15(11-16(22)24-4)10-14(12-21)17(20)13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyBPOVDZAGCDUVJP-BFYDXBDKSA-N
MW349.43 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate (PubChem CID 44597262) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate
PubChem CID44597262
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](CO)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-15(11-16(22)24-4)10-14(12-21)17(20)13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyBPOVDZAGCDUVJP-BFYDXBDKSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
7-((S)-2-((R)-3-hydroxy-4-(3-(2-methoxyethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409743
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90454897
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
2-((3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 2761615
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 3735253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate (CID 44597262) is tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate is COC(=O)C[C@H]1C[C@H](CO)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is BPOVDZAGCDUVJP-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-15(11-16(22)24-4)10-14(12-21)17(20)13-8-6-5-7-9-13/h5-9,14-15,17,21H,10-12H2,1-4H3/t14-,15-,17-/m1/s1.
What are the key properties of tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 44597262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).