methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate

C16H21NO4 — CID 154854179

IUPACmethyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(CN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-3-8-21-14-6-4-12(5-7-14)10-17-11-13(9-15(17)18)16(19)20-2/h4-7,13H,3,8-11H2,1-2H3
InChIKeyNGIFTFPASLZLQC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds6

About methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 154854179) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID154854179
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(CN2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C16H21NO4/c1-3-8-21-14-6-4-12(5-7-14)10-17-11-13(9-15(17)18)16(19)20-2/h4-7,13H,3,8-11H2,1-2H3
InChIKeyNGIFTFPASLZLQC-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
methyl 1-[(4-methoxycarbonylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 50873960
methyl 1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693454
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22682329
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate (CID 154854179) is methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate is CCCOc1ccc(CN2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is NGIFTFPASLZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-8-21-14-6-4-12(5-7-14)10-17-11-13(9-15(17)18)16(19)20-2/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 154854179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).