ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen

C16H25NO4 — CID 145304270

IUPACethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
SMILESCC.COc1ccc(CN2CC(C)(C(=O)O)CC2=O)cc1.[H][H]
InChIInChI=1S/C14H17NO4.C2H6.H2/c1-14(13(17)18)7-12(16)15(9-14)8-10-3-5-11(19-2)6-4-10;1-2;/h3-6H,7-9H2,1-2H3,(H,17,18);1-2H3;1H
InChIKeyDDFINNARQFYVDU-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.79
Rot. Bonds4

About ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen

ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen (PubChem CID 145304270) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
PubChem CID145304270
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
SMILESCC.COc1ccc(CN2CC(C)(C(=O)O)CC2=O)cc1.[H][H]
InChIInChI=1S/C14H17NO4.C2H6.H2/c1-14(13(17)18)7-12(16)15(9-14)8-10-3-5-11(19-2)6-4-10;1-2;/h3-6H,7-9H2,1-2H3,(H,17,18);1-2H3;1H
InChIKeyDDFINNARQFYVDU-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
CID 138687941
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxopyrrolidin-3-yl] carbamate
CID 175141193
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]propanoic acid
CID 90319948
4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
CID 115100594
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
(1R,5R,6S,7S)-3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 100935785
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen?
The IUPAC name of ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen (CID 145304270) is ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen.
What is the SMILES notation for ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen?
The canonical SMILES for ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen is CC.COc1ccc(CN2CC(C)(C(=O)O)CC2=O)cc1.[H][H].
What is the InChIKey of ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen?
The InChIKey is DDFINNARQFYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.C2H6.H2/c1-14(13(17)18)7-12(16)15(9-14)8-10-3-5-11(19-2)6-4-10;1-2;/h3-6H,7-9H2,1-2H3,(H,17,18);1-2H3;1H.
What are the key properties of ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen?
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen has a molecular weight of 295.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 145304270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).