(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C18H25NO5 — CID 9147348

IUPAC(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-5-8-24-15-7-6-13(9-16(15)23-4-2)11-19-12-14(18(21)22)10-17(19)20/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyRJCKIQCYRMSZJK-CQSZACIVSA-N
MW335.40 g/mol
LogP2.70
Rot. Bonds9

About (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 9147348) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID9147348
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-5-8-24-15-7-6-13(9-16(15)23-4-2)11-19-12-14(18(21)22)10-17(19)20/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyRJCKIQCYRMSZJK-CQSZACIVSA-N
XLogP2.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
(3R)-1-[(3,4-diethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 9147255
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20989360
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 9147348) is (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCOc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1OCC.
What is the InChIKey of (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RJCKIQCYRMSZJK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-5-8-24-15-7-6-13(9-16(15)23-4-2)11-19-12-14(18(21)22)10-17(19)20/h6-7,9,14H,3-5,8,10-12H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 9147348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).