methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C18H21N3O4 — CID 98515091

IUPACmethyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-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)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C18H21N3O4/c1-24-18(23)15-11-2-3-12(8-11)16(15)20-17(22)14-5-4-13(25-14)9-21-7-6-19-10-21/h4-7,10-12,15-16H,2-3,8-9H2,1H3,(H,20,22)/t11-,12-,15-,16-/m0/s1
InChIKeyCORKGDMFDRXZAR-APYUEPQZSA-N
MW343.38 g/mol
LogP1.84
Rot. Bonds5

About methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98515091) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98515091
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-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)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C18H21N3O4/c1-24-18(23)15-11-2-3-12(8-11)16(15)20-17(22)14-5-4-13(25-14)9-21-7-6-19-10-21/h4-7,10-12,15-16H,2-3,8-9H2,1H3,(H,20,22)/t11-,12-,15-,16-/m0/s1
InChIKeyCORKGDMFDRXZAR-APYUEPQZSA-N
XLogP1.84
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (1S,2R,3R,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129432761
methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672
cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 97053856
methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98357954
5-(imidazol-1-ylmethyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]furan-2-carboxamide
CID 118795926
5-(imidazol-1-ylmethyl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]furan-2-carboxamide
CID 95426777
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124790214
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
N-[1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-(1-methoxycyclopropyl)azetidin-3-yl]benzamide
CID 155881053
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70746608
5-(imidazol-1-ylmethyl)-N-(1-phenylcyclopentyl)furan-2-carboxamide
CID 86777635
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 118761331

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98515091) is methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-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)c1ccc(Cn2ccnc2)o1.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CORKGDMFDRXZAR-APYUEPQZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-18(23)15-11-2-3-12(8-11)16(15)20-17(22)14-5-4-13(25-14)9-21-7-6-19-10-21/h4-7,10-12,15-16H,2-3,8-9H2,1H3,(H,20,22)/t11-,12-,15-,16-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98515091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).