(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid

C15H18N2O5 — CID 119910626

IUPAC(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCN1CCC[C@H]1C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5/c18-14(5-7-17-6-1-2-11(17)15(19)20)16-10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11H,1-2,5-7,9H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyNLJUAOQFMHIFAH-NSHDSACASA-N
MW306.32 g/mol
LogP1.29
Rot. Bonds5

About (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910626) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
PubChem CID119910626
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCN1CCC[C@H]1C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5/c18-14(5-7-17-6-1-2-11(17)15(19)20)16-10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11H,1-2,5-7,9H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyNLJUAOQFMHIFAH-NSHDSACASA-N
XLogP1.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
N-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 51302524
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
1-[3-(4-carbamoylanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119909344
(2S)-1-[3-(4-methoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910408
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
(2R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 33370303
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
N-(1,3-benzodioxol-5-yl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98521150
N-(1,3-benzodioxol-5-yl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928499
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid (CID 119910626) is (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid is O=C(CCN1CCC[C@H]1C(=O)O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLJUAOQFMHIFAH-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(5-7-17-6-1-2-11(17)15(19)20)16-10-3-4-12-13(8-10)22-9-21-12/h3-4,8,11H,1-2,5-7,9H2,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).