[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H24N2O4 — CID 2661166

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NCCc2ccccc2)c(C)c1[C@H](C)O
InChIInChI=1S/C19H24N2O4/c1-12-17(14(3)22)13(2)21-18(12)19(24)25-11-16(23)20-10-9-15-7-5-4-6-8-15/h4-8,14,21-22H,9-11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyDSZYURVPNUOGBW-AWEZNQCLSA-N
MW344.41 g/mol
LogP2.20
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2661166) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2661166
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)NCCc2ccccc2)c(C)c1[C@H](C)O
InChIInChI=1S/C19H24N2O4/c1-12-17(14(3)22)13(2)21-18(12)19(24)25-11-16(23)20-10-9-15-7-5-4-6-8-15/h4-8,14,21-22H,9-11H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyDSZYURVPNUOGBW-AWEZNQCLSA-N
XLogP2.20
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661139
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661141
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-(2-acetylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662844
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660098
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560469
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560451
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2661166) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)NCCc2ccccc2)c(C)c1[C@H](C)O.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DSZYURVPNUOGBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12-17(14(3)22)13(2)21-18(12)19(24)25-11-16(23)20-10-9-15-7-5-4-6-8-15/h4-8,14,21-22H,9-11H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2661166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).