(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid

C14H15NO5 — CID 125118435

IUPAC(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c16-13(15-4-3-10(7-15)14(17)18)6-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m0/s1
InChIKeyRIHUZNINHSAMHH-JTQLQIEISA-N
MW277.28 g/mol
LogP0.89
Rot. Bonds3

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

(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125118435) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125118435
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C14H15NO5/c16-13(15-4-3-10(7-15)14(17)18)6-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m0/s1
InChIKeyRIHUZNINHSAMHH-JTQLQIEISA-N
XLogP0.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150602
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 125118435) is (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RIHUZNINHSAMHH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO5/c16-13(15-4-3-10(7-15)14(17)18)6-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125118435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).