cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate

C18H24FNO4 — CID 99788836

IUPACcis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCCO[C@@H]1C[C@@](NC(=O)Cc2cccc(F)c2)(C(=O)OC)C1(C)C
InChIInChI=1S/C18H24FNO4/c1-5-24-14-11-18(16(22)23-4,17(14,2)3)20-15(21)10-12-7-6-8-13(19)9-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyPPTWMHKHKKZCBQ-RDTXWAMCSA-N
MW337.39 g/mol
LogP2.23
Rot. Bonds6

About cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate

cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 99788836) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID99788836
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Namecis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCCO[C@@H]1C[C@@](NC(=O)Cc2cccc(F)c2)(C(=O)OC)C1(C)C
InChIInChI=1S/C18H24FNO4/c1-5-24-14-11-18(16(22)23-4,17(14,2)3)20-15(21)10-12-7-6-8-13(19)9-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyPPTWMHKHKKZCBQ-RDTXWAMCSA-N
XLogP2.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate (CID 99788836) is cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate is CCO[C@@H]1C[C@@](NC(=O)Cc2cccc(F)c2)(C(=O)OC)C1(C)C.
What is the InChIKey of cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is PPTWMHKHKKZCBQ-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-5-24-14-11-18(16(22)23-4,17(14,2)3)20-15(21)10-12-7-6-8-13(19)9-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate?
cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 99788836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).