methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C17H23NO4 — CID 98706938

IUPACmethyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)oc1C
InChIInChI=1S/C17H23NO4/c1-10-14(17(20)21-3)8-13(22-10)9-18(2)16(19)15-7-11-4-5-12(15)6-11/h8,11-12,15H,4-7,9H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyHIGLLLHNRIDKJT-HUBLWGQQSA-N
MW305.37 g/mol
LogP2.77
Rot. Bonds4

About methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 98706938) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID98706938
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)oc1C
InChIInChI=1S/C17H23NO4/c1-10-14(17(20)21-3)8-13(22-10)9-18(2)16(19)15-7-11-4-5-12(15)6-11/h8,11-12,15H,4-7,9H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyHIGLLLHNRIDKJT-HUBLWGQQSA-N
XLogP2.77
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 98706938) is methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)oc1C.
What is the InChIKey of methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is HIGLLLHNRIDKJT-HUBLWGQQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10-14(17(20)21-3)8-13(22-10)9-18(2)16(19)15-7-11-4-5-12(15)6-11/h8,11-12,15H,4-7,9H2,1-3H3/t11-,12-,15-/m0/s1.
What are the key properties of methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 98706938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).