methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate

C18H26FNO3 — CID 59082310

IUPACmethyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
SMILESCCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C18H26FNO3/c1-5-6-9-20(18(22)14(3)11-17(21)23-4)12-15-10-13(2)7-8-16(15)19/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyLTFDZKNSGXMCJI-AWEZNQCLSA-N
MW323.41 g/mol
LogP3.46
Rot. Bonds8

About methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate

methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate (PubChem CID 59082310) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
PubChem CID59082310
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Namemethyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
SMILESCCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C18H26FNO3/c1-5-6-9-20(18(22)14(3)11-17(21)23-4)12-15-10-13(2)7-8-16(15)19/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1
InChIKeyLTFDZKNSGXMCJI-AWEZNQCLSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate with MolForge

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
Methyl 4-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate
CID 23723487
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
Methyl 4-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}-4-oxobutanoate
CID 23724012
Methyl 4-(benzylamino)-4-oxobutanoate
CID 2059201
Methyl 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-4-oxobutanoate
CID 45194189
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate (CID 59082310) is methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate is CCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate?
The InChIKey is LTFDZKNSGXMCJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-5-6-9-20(18(22)14(3)11-17(21)23-4)12-15-10-13(2)7-8-16(15)19/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate?
methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 323.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 59082310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).