[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate

C15H21FN2O3 — CID 144705808

IUPAC[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate
SMILESCOCO[C@@H](c1ccccc1F)[C@H](C)O/C(N)=N/C1CC1
InChIInChI=1S/C15H21FN2O3/c1-10(21-15(17)18-11-7-8-11)14(20-9-19-2)12-5-3-4-6-13(12)16/h3-6,10-11,14H,7-9H2,1-2H3,(H2,17,18)/t10-,14+/m0/s1
InChIKeyIXADRNHOCFVXTJ-IINYFYTJSA-N
MW296.34 g/mol
LogP2.37
Rot. Bonds7

About [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate

[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate (PubChem CID 144705808) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate
PubChem CID144705808
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate
SMILESCOCO[C@@H](c1ccccc1F)[C@H](C)O/C(N)=N/C1CC1
InChIInChI=1S/C15H21FN2O3/c1-10(21-15(17)18-11-7-8-11)14(20-9-19-2)12-5-3-4-6-13(12)16/h3-6,10-11,14H,7-9H2,1-2H3,(H2,17,18)/t10-,14+/m0/s1
InChIKeyIXADRNHOCFVXTJ-IINYFYTJSA-N
XLogP2.37
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-4-[(S)-1-(4-Fluoro-phenyl)-ethoxymethyl]-4,5-dihydro-oxazol-2-ylamine
CID 45101107
(4S)-4-[[(1R)-1-(4-fluorophenyl)ethoxy]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59173150
4-[(4-Fluorophenyl)-propan-2-yloxymethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67228622
(4S)-4-[(4-fluorophenyl)-propan-2-yloxymethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67228623
4-[1-(4-Fluorophenyl)ethoxymethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 75089997
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N-cyclopropylcarbamate
CID 89665891
1-[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl]oxy-N-methylmethanamine
CID 89671834
[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N-cyclopropylcarbamate
CID 123157666
1-[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl]oxy-N-methylmethanamine
CID 123264272
N-[[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl]oxymethyl]ethanamine
CID 123656424
[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N-pentan-2-ylethanimidate
CID 123703017
[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N-propan-2-ylethanimidate
CID 123721990

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate?
The IUPAC name of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate (CID 144705808) is [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate.
What is the SMILES notation for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate?
The canonical SMILES for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate is COCO[C@@H](c1ccccc1F)[C@H](C)O/C(N)=N/C1CC1.
What is the InChIKey of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate?
The InChIKey is IXADRNHOCFVXTJ-IINYFYTJSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(21-15(17)18-11-7-8-11)14(20-9-19-2)12-5-3-4-6-13(12)16/h3-6,10-11,14H,7-9H2,1-2H3,(H2,17,18)/t10-,14+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate?
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate has a molecular weight of 296.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] N'-cyclopropylcarbamimidate is sourced from PubChem (CID 144705808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).