N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide

C22H26N2O3 — CID 119038044

IUPACN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C1COCCO1
InChIInChI=1S/C22H26N2O3/c25-22(21-16-26-11-12-27-21)23-20-15-24(13-17-7-3-1-4-8-17)14-19(20)18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,23,25)/t19-,20+,21?/m0/s1
InChIKeyIZPHSBPKIPXDFY-MCOCGALXSA-N
MW366.46 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide

N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide (PubChem CID 119038044) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
PubChem CID119038044
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C1COCCO1
InChIInChI=1S/C22H26N2O3/c25-22(21-16-26-11-12-27-21)23-20-15-24(13-17-7-3-1-4-8-17)14-19(20)18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,23,25)/t19-,20+,21?/m0/s1
InChIKeyIZPHSBPKIPXDFY-MCOCGALXSA-N
XLogP2.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
(2S)-N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-4-methylmorpholine-2-carboxamide
CID 124732140
4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 122033996
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(2S)-4-benzyl-N-[(3S)-oxan-3-yl]morpholine-2-carboxamide
CID 99846749

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide (CID 119038044) is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide is O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)C1COCCO1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is IZPHSBPKIPXDFY-MCOCGALXSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(21-16-26-11-12-27-21)23-20-15-24(13-17-7-3-1-4-8-17)14-19(20)18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,23,25)/t19-,20+,21?/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide?
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 119038044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).