ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

C15H21BrN2O3 — CID 60932820

IUPACethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C15H21BrN2O3/c1-3-21-15(20)10-4-6-12(7-5-10)17-14(19)13-8-11(16)9-18(13)2/h8-10,12H,3-7H2,1-2H3,(H,17,19)
InChIKeyPSMVFZFXLUUJFW-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.64
Rot. Bonds4

About ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 60932820) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID60932820
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nameethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C15H21BrN2O3/c1-3-21-15(20)10-4-6-12(7-5-10)17-14(19)13-8-11(16)9-18(13)2/h8-10,12H,3-7H2,1-2H3,(H,17,19)
InChIKeyPSMVFZFXLUUJFW-UHFFFAOYSA-N
XLogP2.64
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-ethylcyclohexyl)-1-methylpyrrole-2-carboxamide
CID 61244506
4-bromo-N-(1-butylpiperidin-4-yl)-1-methylpyrrole-2-carboxamide
CID 60956390
ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932946
4-bromo-N-(4-carbamoylcyclohexyl)-1-propylpyrrole-2-carboxamide
CID 60955169
4-bromo-1-methyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62379331
ethyl 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409185
4-bromo-N-(3-methoxycyclobutyl)-1-methylpyrrole-2-carboxamide
CID 104578412
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 60932818
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
N-cyclopropyl-4-iodo-1-methylpyrrole-2-carboxamide
CID 168679995
4-bromo-N-(1,2-dimethylpiperidin-4-yl)-1-methylpyrrole-2-carboxamide
CID 79036256
4-bromo-1-ethyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 43640965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 60932820) is ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is PSMVFZFXLUUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-21-15(20)10-4-6-12(7-5-10)17-14(19)13-8-11(16)9-18(13)2/h8-10,12H,3-7H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60932820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).