methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C14H16ClNO4 — CID 98357954

IUPACmethyl (1S,2R,3S,4S)-3-[(5-chlorofuran-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(Cl)o1
InChIInChI=1S/C14H16ClNO4/c1-19-14(18)11-7-2-3-8(6-7)12(11)16-13(17)9-4-5-10(15)20-9/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,16,17)/t7-,8-,11+,12-/m0/s1
InChIKeyZUKPRDSILURTMU-MMSPYSMKSA-N
MW297.74 g/mol
LogP2.25
Rot. Bonds3

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

methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98357954) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98357954
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl (1S,2R,3S,4S)-3-[(5-chlorofuran-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(Cl)o1
InChIInChI=1S/C14H16ClNO4/c1-19-14(18)11-7-2-3-8(6-7)12(11)16-13(17)9-4-5-10(15)20-9/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,16,17)/t7-,8-,11+,12-/m0/s1
InChIKeyZUKPRDSILURTMU-MMSPYSMKSA-N
XLogP2.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129432761
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,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98351784
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129426383
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124790214
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124739072
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,2R,3R,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124789768
5-chloro-N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
CID 91776367
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chlorofuran-2-carboxamide
CID 61237544

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98357954) is methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-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(Cl)o1.
What is the InChIKey of methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZUKPRDSILURTMU-MMSPYSMKSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-19-14(18)11-7-2-3-8(6-7)12(11)16-13(17)9-4-5-10(15)20-9/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,16,17)/t7-,8-,11+,12-/m0/s1.
What are the key properties of methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S)-3-[(5-chlorofuran-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98357954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).