3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 63146290

IUPAC3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-16(15(19)20)9-10-17(12-16)14(18)8-11-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,20)
InChIKeyOPESXCPIIRCLPI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.17
Rot. Bonds6

About 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146290) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63146290
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-16(15(19)20)9-10-17(12-16)14(18)8-11-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,20)
InChIKeyOPESXCPIIRCLPI-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 56910649
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-phenoxypropan-1-one
CID 115304623
3-ethyl-1-(3-phenoxypropyl)piperidine-3-carboxylic acid
CID 63137224
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
(5R)-3-methyl-7-(3-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95722803
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 115341444
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
3-ethyl-1-[3-(ethylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 63145001

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid (CID 63146290) is 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OPESXCPIIRCLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-16(15(19)20)9-10-17(12-16)14(18)8-11-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).