(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide

C20H22N2O5 — CID 124841135

IUPAC(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C20H22N2O5/c1-13-18(27-17-9-3-2-8-16(17)26-13)20(24)22-10-4-7-15(22)19(23)21-12-14-6-5-11-25-14/h2-3,5-6,8-9,11,13,15,18H,4,7,10,12H2,1H3,(H,21,23)/t13-,15-,18-/m0/s1
InChIKeyXNPNGOGNMOUXCX-YEWWUXTCSA-N
MW370.41 g/mol
LogP2.12
Rot. Bonds4

About (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 124841135) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID124841135
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C20H22N2O5/c1-13-18(27-17-9-3-2-8-16(17)26-13)20(24)22-10-4-7-15(22)19(23)21-12-14-6-5-11-25-14/h2-3,5-6,8-9,11,13,15,18H,4,7,10,12H2,1H3,(H,21,23)/t13-,15-,18-/m0/s1
InChIKeyXNPNGOGNMOUXCX-YEWWUXTCSA-N
XLogP2.12
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672807
(2R)-N-(furan-2-ylmethyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 95148543
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
1-(2-ethyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86847544
(2R)-N-(furan-2-ylmethyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40958031
(2R)-N-(furan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
CID 7094974
tert-butyl 3-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4912343
(2S)-N-(furan-2-ylmethyl)-1-[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]pyrrolidine-2-carboxamide
CID 97016759
(2S)-1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95292121
(2S)-1-N-(4-chlorophenyl)-2-N-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468967
(2R)-2-N-(furan-2-ylmethyl)-1-N-(6-methoxy-3-pyridinyl)pyrrolidine-1,2-dicarboxamide
CID 95980236
(2R)-1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 94826679

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide (CID 124841135) is (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccco1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XNPNGOGNMOUXCX-YEWWUXTCSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-18(27-17-9-3-2-8-16(17)26-13)20(24)22-10-4-7-15(22)19(23)21-12-14-6-5-11-25-14/h2-3,5-6,8-9,11,13,15,18H,4,7,10,12H2,1H3,(H,21,23)/t13-,15-,18-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124841135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).