trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C15H18FNO3 — CID 30609815

IUPACtrans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(CNC(=O)COC(=O)[C@H]2C[C@@H]2C)ccc1F
InChIInChI=1S/C15H18FNO3/c1-9-6-12(9)15(19)20-8-14(18)17-7-11-3-4-13(16)10(2)5-11/h3-5,9,12H,6-8H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyYRMZBQHSRUHLIH-CABZTGNLSA-N
MW279.31 g/mol
LogP1.95
Rot. Bonds5

About trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 30609815) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID30609815
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nametrans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(CNC(=O)COC(=O)[C@H]2C[C@@H]2C)ccc1F
InChIInChI=1S/C15H18FNO3/c1-9-6-12(9)15(19)20-8-14(18)17-7-11-3-4-13(16)10(2)5-11/h3-5,9,12H,6-8H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyYRMZBQHSRUHLIH-CABZTGNLSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 30609812
cis-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2080889
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683
cis-[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230512
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
cis-[2-[[4-(diethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230601
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 33304679
ethyl 1-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 32817292

Frequently Asked Questions

What is the IUPAC name of trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 30609815) is trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is Cc1cc(CNC(=O)COC(=O)[C@H]2C[C@@H]2C)ccc1F.
What is the InChIKey of trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is YRMZBQHSRUHLIH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-6-12(9)15(19)20-8-14(18)17-7-11-3-4-13(16)10(2)5-11/h3-5,9,12H,6-8H2,1-2H3,(H,17,18)/t9-,12-/m0/s1.
What are the key properties of trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 30609815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).