(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C27H33N3O4 — CID 134288526

IUPAC(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H33N3O4/c31-26(22-10-13-30(18-22)27(32)21-6-2-1-3-7-21)28-23(19-29-11-4-5-12-29)16-20-8-9-24-25(17-20)34-15-14-33-24/h1-3,6-9,17,22-23H,4-5,10-16,18-19H2,(H,28,31)/t22-,23?/m1/s1
InChIKeyRPDKNSMKXWHGQK-WTQRLHSKSA-N
MW463.58 g/mol
LogP2.74
Rot. Bonds7

About (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 134288526) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID134288526
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C27H33N3O4/c31-26(22-10-13-30(18-22)27(32)21-6-2-1-3-7-21)28-23(19-29-11-4-5-12-29)16-20-8-9-24-25(17-20)34-15-14-33-24/h1-3,6-9,17,22-23H,4-5,10-16,18-19H2,(H,28,31)/t22-,23?/m1/s1
InChIKeyRPDKNSMKXWHGQK-WTQRLHSKSA-N
XLogP2.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288553
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058054
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
1-(3,4-dichlorobenzoyl)-N-[1-(dimethylamino)-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 55952518
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621
1-cyclohexyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058346
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 134288526) is (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is RPDKNSMKXWHGQK-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H33N3O4/c31-26(22-10-13-30(18-22)27(32)21-6-2-1-3-7-21)28-23(19-29-11-4-5-12-29)16-20-8-9-24-25(17-20)34-15-14-33-24/h1-3,6-9,17,22-23H,4-5,10-16,18-19H2,(H,28,31)/t22-,23?/m1/s1.
What are the key properties of (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).