(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide

C18H24N2O3 — CID 5459735

IUPAC(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O
InChIInChI=1S/C18H24N2O3/c1-14-9-10-18(20(14)15(2)21,17(22)19-11-12-23-3)13-16-7-5-4-6-8-16/h4-10,14H,11-13H2,1-3H3,(H,19,22)/t14-,18+/m1/s1
InChIKeyQSFHCJDOSHODAQ-KDOFPFPSSA-N
MW316.40 g/mol
LogP1.54
Rot. Bonds6

About (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide

(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide (PubChem CID 5459735) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide
PubChem CID5459735
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O
InChIInChI=1S/C18H24N2O3/c1-14-9-10-18(20(14)15(2)21,17(22)19-11-12-23-3)13-16-7-5-4-6-8-16/h4-10,14H,11-13H2,1-3H3,(H,19,22)/t14-,18+/m1/s1
InChIKeyQSFHCJDOSHODAQ-KDOFPFPSSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide?
The IUPAC name of (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide (CID 5459735) is (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide.
What is the SMILES notation for (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide?
The canonical SMILES for (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide is COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O.
What is the InChIKey of (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide?
The InChIKey is QSFHCJDOSHODAQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14-9-10-18(20(14)15(2)21,17(22)19-11-12-23-3)13-16-7-5-4-6-8-16/h4-10,14H,11-13H2,1-3H3,(H,19,22)/t14-,18+/m1/s1.
What are the key properties of (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide?
(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 5459735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).