[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C22H22N2O3 — CID 8546573

IUPAC[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c25-21(16-27-22(26)20-12-7-14-23-20)24-15-13-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,19,23H,13,15-16H2,(H,24,25)
InChIKeyKSCGXRWQENHDRG-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.51
Rot. Bonds8

About [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8546573) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8546573
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c25-21(16-27-22(26)20-12-7-14-23-20)24-15-13-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,19,23H,13,15-16H2,(H,24,25)
InChIKeyKSCGXRWQENHDRG-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1H-pyrrole-2-carboxylate
CID 8544696
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501846
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835067
trans-[2-(3,3-diphenylpropylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019831
3-amino-N-(3,3-diphenylpropyl)propanamide
CID 61260173
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
[2-(2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543923
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549755
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8546573) is [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is KSCGXRWQENHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21(16-27-22(26)20-12-7-14-23-20)24-15-13-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,14,19,23H,13,15-16H2,(H,24,25).
What are the key properties of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).