[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C14H20N2O6 — CID 2663167

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C14H20N2O6/c1-5-21-14(20)16-10(18)6-22-13(19)12-7(2)11(9(4)17)8(3)15-12/h9,15,17H,5-6H2,1-4H3,(H,16,18,20)/t9-/m0/s1
InChIKeySPRGCEVIRZNGMI-VIFPVBQESA-N
MW312.32 g/mol
LogP1.11
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2663167) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2663167
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C14H20N2O6/c1-5-21-14(20)16-10(18)6-22-13(19)12-7(2)11(9(4)17)8(3)15-12/h9,15,17H,5-6H2,1-4H3,(H,16,18,20)/t9-/m0/s1
InChIKeySPRGCEVIRZNGMI-VIFPVBQESA-N
XLogP1.11
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660179
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[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-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914749
[2-(2-adamantylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560436
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661166
[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-(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-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2663167) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SPRGCEVIRZNGMI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O6/c1-5-21-14(20)16-10(18)6-22-13(19)12-7(2)11(9(4)17)8(3)15-12/h9,15,17H,5-6H2,1-4H3,(H,16,18,20)/t9-/m0/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2663167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).