methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C15H20N2O3 — CID 124790214

IUPACmethyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cccn1C
InChIInChI=1S/C15H20N2O3/c1-17-7-3-4-11(17)14(18)16-13-10-6-5-9(8-10)12(13)15(19)20-2/h3-4,7,9-10,12-13H,5-6,8H2,1-2H3,(H,16,18)/t9-,10-,12+,13+/m0/s1
InChIKeyLPELFKADBFIFPL-YRRQLQLVSA-N
MW276.34 g/mol
LogP1.34
Rot. Bonds3

About methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124790214) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124790214
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cccn1C
InChIInChI=1S/C15H20N2O3/c1-17-7-3-4-11(17)14(18)16-13-10-6-5-9(8-10)12(13)15(19)20-2/h3-4,7,9-10,12-13H,5-6,8H2,1-2H3,(H,16,18)/t9-,10-,12+,13+/m0/s1
InChIKeyLPELFKADBFIFPL-YRRQLQLVSA-N
XLogP1.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98357954
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98351784
methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129424745
methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98515091
methyl (1S,2S,3R,4S)-3-(9H-fluoren-9-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 132962053
methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98176748
methyl (1S,2R,3R,4S)-3-[[2-(4-cyanophenoxy)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124853790
1-methyl-N-(2-phenylcyclopropyl)pyrrole-2-carboxamide
CID 86768199
methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124866147
N-(3,3-difluorocyclobutyl)-1-methylpyrrole-2-carboxamide
CID 126791351

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124790214) is methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cccn1C.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LPELFKADBFIFPL-YRRQLQLVSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17-7-3-4-11(17)14(18)16-13-10-6-5-9(8-10)12(13)15(19)20-2/h3-4,7,9-10,12-13H,5-6,8H2,1-2H3,(H,16,18)/t9-,10-,12+,13+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124790214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).