cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H17NO5 — CID 125151627

IUPACcis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO5/c18-15(10-7-11(10)16(19)20)17-5-1-2-12(17)9-3-4-13-14(6-9)22-8-21-13/h3-4,6,10-12H,1-2,5,7-8H2,(H,19,20)/t10-,11+,12-/m0/s1
InChIKeyKIMKHCUAXXXCNH-TUAOUCFPSA-N
MW303.31 g/mol
LogP1.80
Rot. Bonds3

About cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 125151627) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID125151627
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namecis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO5/c18-15(10-7-11(10)16(19)20)17-5-1-2-12(17)9-3-4-13-14(6-9)22-8-21-13/h3-4,6,10-12H,1-2,5,7-8H2,(H,19,20)/t10-,11+,12-/m0/s1
InChIKeyKIMKHCUAXXXCNH-TUAOUCFPSA-N
XLogP1.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56820558
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 124675357
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 125151627) is cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KIMKHCUAXXXCNH-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H17NO5/c18-15(10-7-11(10)16(19)20)17-5-1-2-12(17)9-3-4-13-14(6-9)22-8-21-13/h3-4,6,10-12H,1-2,5,7-8H2,(H,19,20)/t10-,11+,12-/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125151627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).