1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C17H21N3O6 — CID 119904109

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O6/c21-15(10-20-5-4-11(9-20)16(22)23)19-17(24)18-12-2-3-13-14(8-12)26-7-1-6-25-13/h2-3,8,11H,1,4-7,9-10H2,(H,22,23)(H2,18,19,21,24)
InChIKeyYIIWNSZVUSIDPI-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.90
Rot. Bonds4

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904109) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904109
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O6/c21-15(10-20-5-4-11(9-20)16(22)23)19-17(24)18-12-2-3-13-14(8-12)26-7-1-6-25-13/h2-3,8,11H,1,4-7,9-10H2,(H,22,23)(H2,18,19,21,24)
InChIKeyYIIWNSZVUSIDPI-UHFFFAOYSA-N
XLogP0.90
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4824495
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 27151553
1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904442
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 31320485
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34792575
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55815879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanamide
CID 56526216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119904109) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)NC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YIIWNSZVUSIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-15(10-20-5-4-11(9-20)16(22)23)19-17(24)18-12-2-3-13-14(8-12)26-7-1-6-25-13/h2-3,8,11H,1,4-7,9-10H2,(H,22,23)(H2,18,19,21,24).
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).