methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C17H20FNO4 — CID 98176808

IUPACmethyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C17H20FNO4/c1-22-11-5-6-12(13(18)8-11)16(20)19-15-10-4-3-9(7-10)14(15)17(21)23-2/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,19,20)/t9-,10-,14-,15-/m0/s1
InChIKeyJRRFTJIAXRZNKG-CHPZLBCBSA-N
MW321.35 g/mol
LogP2.15
Rot. Bonds4

About methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98176808) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98176808
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C17H20FNO4/c1-22-11-5-6-12(13(18)8-11)16(20)19-15-10-4-3-9(7-10)14(15)17(21)23-2/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,19,20)/t9-,10-,14-,15-/m0/s1
InChIKeyJRRFTJIAXRZNKG-CHPZLBCBSA-N
XLogP2.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98176808) is methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)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(OC)cc1F.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JRRFTJIAXRZNKG-CHPZLBCBSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-22-11-5-6-12(13(18)8-11)16(20)19-15-10-4-3-9(7-10)14(15)17(21)23-2/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,19,20)/t9-,10-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98176808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).