(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C17H19NO5 — CID 125134182

IUPAC(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(18-5-1-2-13(18)17(20)21)12-9-11(12)10-3-4-14-15(8-10)23-7-6-22-14/h3-4,8,11-13H,1-2,5-7,9H2,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyFEITXMFYJMWRDY-RWMBFGLXSA-N
MW317.34 g/mol
LogP1.64
Rot. Bonds3

About (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 125134182) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID125134182
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(18-5-1-2-13(18)17(20)21)12-9-11(12)10-3-4-14-15(8-10)23-7-6-22-14/h3-4,8,11-13H,1-2,5-7,9H2,(H,20,21)/t11-,12-,13+/m0/s1
InChIKeyFEITXMFYJMWRDY-RWMBFGLXSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356871
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
(2R)-1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125151988
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 91647027
(2R)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124572542
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56820558
(2R)-1-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125150918

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 125134182) is (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FEITXMFYJMWRDY-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H19NO5/c19-16(18-5-1-2-13(18)17(20)21)12-9-11(12)10-3-4-14-15(8-10)23-7-6-22-14/h3-4,8,11-13H,1-2,5-7,9H2,(H,20,21)/t11-,12-,13+/m0/s1.
What are the key properties of (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125134182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).