(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

C20H21N3O5 — CID 7443805

IUPAC(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N3O5/c24-15-11-16(23(12-15)20(26)22-13-4-2-1-3-5-13)19(25)21-14-6-7-17-18(10-14)28-9-8-27-17/h1-7,10,15-16,24H,8-9,11-12H2,(H,21,25)(H,22,26)/t15-,16-/m0/s1
InChIKeyLCRFZULQGFYAMJ-HOTGVXAUSA-N
MW383.40 g/mol
LogP2.06
Rot. Bonds3

About (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 7443805) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID7443805
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N3O5/c24-15-11-16(23(12-15)20(26)22-13-4-2-1-3-5-13)19(25)21-14-6-7-17-18(10-14)28-9-8-27-17/h1-7,10,15-16,24H,8-9,11-12H2,(H,21,25)(H,22,26)/t15-,16-/m0/s1
InChIKeyLCRFZULQGFYAMJ-HOTGVXAUSA-N
XLogP2.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-thiazolidine-3-carboxamide
CID 122329146
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196943
5-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156609917
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
(2R)-1-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-2-carboxamide
CID 92710254
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
(2S,4S)-2-N-[(4-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443681
(2S,4S)-2-N-[(3-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450562

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 7443805) is (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1.
What is the InChIKey of (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is LCRFZULQGFYAMJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-15-11-16(23(12-15)20(26)22-13-4-2-1-3-5-13)19(25)21-14-6-7-17-18(10-14)28-9-8-27-17/h1-7,10,15-16,24H,8-9,11-12H2,(H,21,25)(H,22,26)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 7443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).