methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C21H30N2O4 — CID 42679506

IUPACmethyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)C1CCC1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C21H30N2O4/c1-7-12-23(20(25)16-10-9-11-16)15(5)19(24)17-13(3)18(21(26)27-6)22(8-2)14(17)4/h7,15-16H,1,8-12H2,2-6H3
InChIKeyXWECSIOKGZFCRH-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.30
Rot. Bonds8

About methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679506) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679506
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)C1CCC1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C21H30N2O4/c1-7-12-23(20(25)16-10-9-11-16)15(5)19(24)17-13(3)18(21(26)27-6)22(8-2)14(17)4/h7,15-16H,1,8-12H2,2-6H3
InChIKeyXWECSIOKGZFCRH-UHFFFAOYSA-N
XLogP3.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
methyl 4-[2-(cyclopropylamino)propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666620
methyl 4-[2-[cyclohexylmethyl(cyclopropanecarbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677648

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42679506) is methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is C=CCN(C(=O)C1CCC1)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C.
What is the InChIKey of methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is XWECSIOKGZFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-7-12-23(20(25)16-10-9-11-16)15(5)19(24)17-13(3)18(21(26)27-6)22(8-2)14(17)4/h7,15-16H,1,8-12H2,2-6H3.
What are the key properties of methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).