(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide

C12H13FN2O4 — CID 131923741

IUPAC(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H13FN2O4/c13-8-4-15(5-9(8)16)12(17)14-7-1-2-10-11(3-7)19-6-18-10/h1-3,8-9,16H,4-6H2,(H,14,17)/t8-,9-/m1/s1
InChIKeyPAZLMSHJMZABHC-RKDXNWHRSA-N
MW268.24 g/mol
LogP0.96
Rot. Bonds1

About (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide

(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 131923741) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
PubChem CID131923741
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H13FN2O4/c13-8-4-15(5-9(8)16)12(17)14-7-1-2-10-11(3-7)19-6-18-10/h1-3,8-9,16H,4-6H2,(H,14,17)/t8-,9-/m1/s1
InChIKeyPAZLMSHJMZABHC-RKDXNWHRSA-N
XLogP0.96
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 97260691
N-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 86264755
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 75461854
N-(1,3-benzodioxol-5-yl)-3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidine-1-carboxamide
CID 121156093
N-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 72837983
(2S)-N-(1,3-benzodioxol-5-yl)-2-pyridin-3-ylmorpholine-4-carboxamide
CID 97105209
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide (CID 131923741) is (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is PAZLMSHJMZABHC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-8-4-15(5-9(8)16)12(17)14-7-1-2-10-11(3-7)19-6-18-10/h1-3,8-9,16H,4-6H2,(H,14,17)/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide?
(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 268.24 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 131923741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).