(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid

C15H17NO5 — CID 51885517

IUPAC(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17NO5/c17-14(16-6-1-3-11(16)15(18)19)10-4-5-12-13(9-10)21-8-2-7-20-12/h4-5,9,11H,1-3,6-8H2,(H,18,19)/t11-/m1/s1
InChIKeyGRIRYNCIGVCGGD-LLVKDONJSA-N
MW291.30 g/mol
LogP1.54
Rot. Bonds2

About (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 51885517) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID51885517
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H17NO5/c17-14(16-6-1-3-11(16)15(18)19)10-4-5-12-13(9-10)21-8-2-7-20-12/h4-5,9,11H,1-3,6-8H2,(H,18,19)/t11-/m1/s1
InChIKeyGRIRYNCIGVCGGD-LLVKDONJSA-N
XLogP1.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576503
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
CID 52812175
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid (CID 51885517) is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GRIRYNCIGVCGGD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(16-6-1-3-11(16)15(18)19)10-4-5-12-13(9-10)21-8-2-7-20-12/h4-5,9,11H,1-3,6-8H2,(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51885517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).