(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C16H20NO5- — CID 9147255

IUPAC(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-3-21-13-6-5-11(7-14(13)22-4-2)9-17-10-12(16(19)20)8-15(17)18/h5-7,12H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t12-/m1/s1
InChIKeyOIGCGAAYKKTIRH-GFCCVEGCSA-M
MW306.34 g/mol
LogP0.58
Rot. Bonds7

About (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 9147255) has the molecular formula C16H20NO5- and a molecular weight of 306.34 g/mol. Its IUPAC name is (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID9147255
Molecular FormulaC16H20NO5-
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1OCC
InChIInChI=1S/C16H21NO5/c1-3-21-13-6-5-11(7-14(13)22-4-2)9-17-10-12(16(19)20)8-15(17)18/h5-7,12H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t12-/m1/s1
InChIKeyOIGCGAAYKKTIRH-GFCCVEGCSA-M
XLogP0.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147001
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20989360
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405846
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 20968405
(3R)-1-benzyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51870658
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
1-[(3,4-dimethoxyphenyl)methyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185143

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 9147255) is (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(CN2C[C@H](C(=O)[O-])CC2=O)cc1OCC.
What is the InChIKey of (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OIGCGAAYKKTIRH-GFCCVEGCSA-M. The full InChI is InChI=1S/C16H21NO5/c1-3-21-13-6-5-11(7-14(13)22-4-2)9-17-10-12(16(19)20)8-15(17)18/h5-7,12H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t12-/m1/s1.
What are the key properties of (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9147255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).