methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate

C18H26FNO3 — CID 97027565

IUPACmethyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C18H26FNO3/c1-4-5-6-11-20(13-15-7-9-16(19)10-8-15)18(22)14(2)12-17(21)23-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m0/s1
InChIKeyHISVKLARFKQFED-AWEZNQCLSA-N
MW323.41 g/mol
LogP3.54
Rot. Bonds9

About methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate

methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate (PubChem CID 97027565) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
PubChem CID97027565
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Namemethyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C18H26FNO3/c1-4-5-6-11-20(13-15-7-9-16(19)10-8-15)18(22)14(2)12-17(21)23-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m0/s1
InChIKeyHISVKLARFKQFED-AWEZNQCLSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
4-[(4-Fluorobenzyl)amino]-4-oxobutanoic acid
CID 3463041
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659
N-[(3-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446782
N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446902
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate (CID 97027565) is methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate is CCCCCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate?
The InChIKey is HISVKLARFKQFED-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-4-5-6-11-20(13-15-7-9-16(19)10-8-15)18(22)14(2)12-17(21)23-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate?
methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate has a molecular weight of 323.41 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 97027565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).