methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate

C18H22N2O5 — CID 5459743

IUPACmethyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-18(16(22)19-12-15(21)24-2)10-9-14(20(18)17(23)25-3)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,19,22)/t14-,18+/m0/s1
InChIKeyNGNNGLRXLWDTDH-KBXCAEBGSA-N
MW346.38 g/mol
LogP1.28
Rot. Bonds5

About methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate

methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 5459743) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID5459743
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-18(16(22)19-12-15(21)24-2)10-9-14(20(18)17(23)25-3)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,19,22)/t14-,18+/m0/s1
InChIKeyNGNNGLRXLWDTDH-KBXCAEBGSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate (CID 5459743) is methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate is COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC.
What is the InChIKey of methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is NGNNGLRXLWDTDH-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(16(22)19-12-15(21)24-2)10-9-14(20(18)17(23)25-3)11-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,19,22)/t14-,18+/m0/s1.
What are the key properties of methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).