methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate

C15H23N3O2 — CID 10084893

IUPACmethyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CC2CCCC2)c1/N=C/N(C)C
InChIInChI=1S/C15H23N3O2/c1-18(2)10-17-13-12(8-11-6-4-5-7-11)9-16-14(13)15(19)20-3/h9-11,16H,4-8H2,1-3H3/b17-10+
InChIKeyUKGLUJGDNXHBJY-LICLKQGHSA-N
MW277.37 g/mol
LogP2.76
Rot. Bonds5

About methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate

methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate (PubChem CID 10084893) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate
PubChem CID10084893
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CC2CCCC2)c1/N=C/N(C)C
InChIInChI=1S/C15H23N3O2/c1-18(2)10-17-13-12(8-11-6-4-5-7-11)9-16-14(13)15(19)20-3/h9-11,16H,4-8H2,1-3H3/b17-10+
InChIKeyUKGLUJGDNXHBJY-LICLKQGHSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate (CID 10084893) is methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(CC2CCCC2)c1/N=C/N(C)C.
What is the InChIKey of methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate?
The InChIKey is UKGLUJGDNXHBJY-LICLKQGHSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-18(2)10-17-13-12(8-11-6-4-5-7-11)9-16-14(13)15(19)20-3/h9-11,16H,4-8H2,1-3H3/b17-10+.
What are the key properties of methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate?
methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopentylmethyl)-3-(dimethylaminomethylideneamino)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10084893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).