(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H30N2O5 — CID 99995137

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)N[C@H](CO)C(C)C)CC2=O)cc1OC
InChIInChI=1S/C20H30N2O5/c1-13(2)16(12-23)21-20(25)15-10-19(24)22(11-15)8-7-14-5-6-17(26-3)18(9-14)27-4/h5-6,9,13,15-16,23H,7-8,10-12H2,1-4H3,(H,21,25)/t15-,16-/m1/s1
InChIKeySNBMZXKGENPMFB-HZPDHXFCSA-N
MW378.47 g/mol
LogP1.23
Rot. Bonds9

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 99995137) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID99995137
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)N[C@H](CO)C(C)C)CC2=O)cc1OC
InChIInChI=1S/C20H30N2O5/c1-13(2)16(12-23)21-20(25)15-10-19(24)22(11-15)8-7-14-5-6-17(26-3)18(9-14)27-4/h5-6,9,13,15-16,23H,7-8,10-12H2,1-4H3,(H,21,25)/t15-,16-/m1/s1
InChIKeySNBMZXKGENPMFB-HZPDHXFCSA-N
XLogP1.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 100906462
N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119588084
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[(1S)-1-pyridin-4-ylethyl]pyrrolidine-3-carboxamide
CID 41041331
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 112762366
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120652533
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 99995137) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@H](C(=O)N[C@H](CO)C(C)C)CC2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SNBMZXKGENPMFB-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13(2)16(12-23)21-20(25)15-10-19(24)22(11-15)8-7-14-5-6-17(26-3)18(9-14)27-4/h5-6,9,13,15-16,23H,7-8,10-12H2,1-4H3,(H,21,25)/t15-,16-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 99995137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).