methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate

C17H25N3O3 — CID 120992002

IUPACmethyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC3CCCC(C2)C3N)cn1C
InChIInChI=1S/C17H25N3O3/c1-20-9-13(8-14(20)17(22)23-2)19-16(21)12-6-10-4-3-5-11(7-12)15(10)18/h8-12,15H,3-7,18H2,1-2H3,(H,19,21)
InChIKeyYFGDCRVMDINJJG-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.90
Rot. Bonds3

About methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate

methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate (PubChem CID 120992002) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate
PubChem CID120992002
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC3CCCC(C2)C3N)cn1C
InChIInChI=1S/C17H25N3O3/c1-20-9-13(8-14(20)17(22)23-2)19-16(21)12-6-10-4-3-5-11(7-12)15(10)18/h8-12,15H,3-7,18H2,1-2H3,(H,19,21)
InChIKeyYFGDCRVMDINJJG-UHFFFAOYSA-N
XLogP1.90
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[(2R)-2-cyclobutylpyrrolidine-1-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 99848863
9-amino-N-(3-bromo-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120989691
9-amino-N-(3-fluoro-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986338
9-amino-N-[3-(methoxymethyl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985468
9-amino-N-(2,5-dimethylpyrazol-3-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120985577
9-amino-N-(1-methyl-2,3-dihydroindol-6-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120994058
9-amino-N-[3-(2-methoxypropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987594
9-amino-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986139
9-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984649
9-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985667
9-amino-N-(2-ethylpyrimidin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120993240
N-(5-acetamido-2-methoxyphenyl)-9-aminobicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate (CID 120992002) is methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)C2CC3CCCC(C2)C3N)cn1C.
What is the InChIKey of methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is YFGDCRVMDINJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-20-9-13(8-14(20)17(22)23-2)19-16(21)12-6-10-4-3-5-11(7-12)15(10)18/h8-12,15H,3-7,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 120992002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).