methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

C15H22N2O3 — CID 115617249

IUPACmethyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(C)n2C)CC1
InChIInChI=1S/C15H22N2O3/c1-10-4-9-13(17(10)2)14(18)16-12-7-5-11(6-8-12)15(19)20-3/h4,9,11-12H,5-8H2,1-3H3,(H,16,18)
InChIKeyVQYUSSDGMKSXTB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.80
Rot. Bonds3

About methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate

methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 115617249) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID115617249
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(C)n2C)CC1
InChIInChI=1S/C15H22N2O3/c1-10-4-9-13(17(10)2)14(18)16-12-7-5-11(6-8-12)15(19)20-3/h4,9,11-12H,5-8H2,1-3H3,(H,16,18)
InChIKeyVQYUSSDGMKSXTB-UHFFFAOYSA-N
XLogP1.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-N-[4-(methylamino)cyclohexyl]pyrrole-2-carboxamide
CID 79110293
cis-(1R,3S)-3-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320098
N-(3-azabicyclo[3.1.0]hexan-6-yl)-1,5-dimethylpyrrole-2-carboxamide
CID 43594241
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
N-(2-hydroxycycloheptyl)-1,5-dimethylpyrrole-2-carboxamide
CID 113394900
methyl 4-[(2-fluoro-6-hydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 104917472
methyl 4-[(4-hydroxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103865460
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
N-(2-aminocyclopentyl)-1,5-dimethylpyrrole-2-carboxamide
CID 63251565
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103581955
methyl 4-[(5-bromofuran-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 112690033

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 115617249) is methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(C)n2C)CC1.
What is the InChIKey of methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is VQYUSSDGMKSXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-4-9-13(17(10)2)14(18)16-12-7-5-11(6-8-12)15(19)20-3/h4,9,11-12H,5-8H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).