1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid

C16H30N2O3 — CID 63148499

IUPAC1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCC(=O)N(CC)CC)C1
InChIInChI=1S/C16H30N2O3/c1-4-9-16(15(20)21)10-12-17(13-16)11-7-8-14(19)18(5-2)6-3/h4-13H2,1-3H3,(H,20,21)
InChIKeyDQXCVNAYYUFTMG-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.21
Rot. Bonds9

About 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid

1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63148499) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63148499
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCC(=O)N(CC)CC)C1
InChIInChI=1S/C16H30N2O3/c1-4-9-16(15(20)21)10-12-17(13-16)11-7-8-14(19)18(5-2)6-3/h4-13H2,1-3H3,(H,20,21)
InChIKeyDQXCVNAYYUFTMG-UHFFFAOYSA-N
XLogP2.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63889960
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-[3-(2-methoxyethoxy)propyl]-3-propylpyrrolidine-3-carboxylic acid
CID 103410884
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
CID 107007842
1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
CID 65097732
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-[2-(diethylamino)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 55176812
1-(2-chloroprop-2-enyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148411
1-(3-ethoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63932595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63148499) is 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCCC(=O)N(CC)CC)C1.
What is the InChIKey of 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is DQXCVNAYYUFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-9-16(15(20)21)10-12-17(13-16)11-7-8-14(19)18(5-2)6-3/h4-13H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).