(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

C15H20N2O4 — CID 146102471

IUPAC(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCOC(=O)c1ccc(CN2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)n1C
InChIInChI=1S/C15H20N2O4/c1-9-10-6-15(9,14(19)20)17(7-10)8-11-4-5-12(16(11)2)13(18)21-3/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+,15+/m1/s1
InChIKeyBGBRKKUWUQHTLL-FTGAXOIBSA-N
MW292.34 g/mol
LogP1.11
Rot. Bonds4

About (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 146102471) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID146102471
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCOC(=O)c1ccc(CN2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)n1C
InChIInChI=1S/C15H20N2O4/c1-9-10-6-15(9,14(19)20)17(7-10)8-11-4-5-12(16(11)2)13(18)21-3/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+,15+/m1/s1
InChIKeyBGBRKKUWUQHTLL-FTGAXOIBSA-N
XLogP1.11
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-4-cyclopentyl-1-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 138012761
methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
CID 58009672
methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate
CID 142215940
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
methyl 2-[5-(2-chloroacetyl)-1-methylpyrrol-2-yl]acetate
CID 26369220
methyl 5-ethyl-1-propylpyrrole-2-carboxylate
CID 100792535
methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
CID 171784129
methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
CID 66209361
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
CID 21465630
methyl 5-(cyclohexylmethyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 100792824

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (CID 146102471) is (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is COC(=O)c1ccc(CN2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)n1C.
What is the InChIKey of (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is BGBRKKUWUQHTLL-FTGAXOIBSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-10-6-15(9,14(19)20)17(7-10)8-11-4-5-12(16(11)2)13(18)21-3/h4-5,9-10H,6-8H2,1-3H3,(H,19,20)/t9-,10+,15+/m1/s1.
What are the key properties of (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
(1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2-[(5-methoxycarbonyl-1-methylpyrrol-2-yl)methyl]-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 146102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).