1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate

C17H23NO5 — CID 67490800

IUPAC1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CC1[C@@H](C)CO
InChIInChI=1S/C17H23NO5/c1-12(10-19)14-8-18(9-15(14)16(20)22-2)17(21)23-11-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t12-,14?,15?/m0/s1
InChIKeyYCSWMCXRHJKGNA-GRTSSRMGSA-N
MW321.37 g/mol
LogP1.67
Rot. Bonds5

About 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate (PubChem CID 67490800) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate
PubChem CID67490800
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CC1[C@@H](C)CO
InChIInChI=1S/C17H23NO5/c1-12(10-19)14-8-18(9-15(14)16(20)22-2)17(21)23-11-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t12-,14?,15?/m0/s1
InChIKeyYCSWMCXRHJKGNA-GRTSSRMGSA-N
XLogP1.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 141213122
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
CID 140847052
CID 140847052
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate (CID 67490800) is 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OCc2ccccc2)CC1[C@@H](C)CO.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is YCSWMCXRHJKGNA-GRTSSRMGSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(10-19)14-8-18(9-15(14)16(20)22-2)17(21)23-11-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t12-,14?,15?/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 67490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).