(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide

C23H27N3O6 — CID 110196943

IUPAC(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O6/c1-29-10-9-24-22(27)19-14-18(32-17-5-3-2-4-6-17)15-26(19)23(28)25-16-7-8-20-21(13-16)31-12-11-30-20/h2-8,13,18-19H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyUXLLBDQFUBQZPC-RBUKOAKNSA-N
MW441.48 g/mol
LogP2.27
Rot. Bonds7

About (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide (PubChem CID 110196943) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
PubChem CID110196943
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O6/c1-29-10-9-24-22(27)19-14-18(32-17-5-3-2-4-6-17)15-26(19)23(28)25-16-7-8-20-21(13-16)31-12-11-30-20/h2-8,13,18-19H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyUXLLBDQFUBQZPC-RBUKOAKNSA-N
XLogP2.27
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-N-ethyl-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110198415
(2R,4S)-2-N-(2-methoxyethyl)-1-N-phenyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
CID 110197058
(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 171142116
(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198380
(2S,4S)-N-(2-methoxyethyl)-1-(2-methylpyrazole-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198401
N-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142100
(2S,4S)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443805
(2R,4S)-2-N-(2-methoxyethyl)-1-N-propyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
CID 110197066
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052638
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide (CID 110196943) is (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is UXLLBDQFUBQZPC-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-29-10-9-24-22(27)19-14-18(32-17-5-3-2-4-6-17)15-26(19)23(28)25-16-7-8-20-21(13-16)31-12-11-30-20/h2-8,13,18-19H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 110196943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).