methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate

C19H22N2O4 — CID 95295438

IUPACmethyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
SMILESCCc1c(C(=O)N[C@@H](C(=O)OC)c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H22N2O4/c1-5-14-15(12(3)22)11(2)20-17(14)18(23)21-16(19(24)25-4)13-9-7-6-8-10-13/h6-10,16,20H,5H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyFBBPXHJCYLADQS-MRXNPFEDSA-N
MW342.40 g/mol
LogP2.73
Rot. Bonds6

About methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate

methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate (PubChem CID 95295438) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
PubChem CID95295438
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
SMILESCCc1c(C(=O)N[C@@H](C(=O)OC)c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H22N2O4/c1-5-14-15(12(3)22)11(2)20-17(14)18(23)21-16(19(24)25-4)13-9-7-6-8-10-13/h6-10,16,20H,5H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyFBBPXHJCYLADQS-MRXNPFEDSA-N
XLogP2.73
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate (CID 95295438) is methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate is CCc1c(C(=O)N[C@@H](C(=O)OC)c2ccccc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate?
The InChIKey is FBBPXHJCYLADQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-5-14-15(12(3)22)11(2)20-17(14)18(23)21-16(19(24)25-4)13-9-7-6-8-10-13/h6-10,16,20H,5H2,1-4H3,(H,21,23)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate?
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate has a molecular weight of 342.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate is sourced from PubChem (CID 95295438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).