butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate

C15H18F3NO4 — CID 174728586

IUPACbutoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCCCOC(=O)OC(=O)CCC(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H18F3NO4/c1-2-3-6-22-15(21)23-14(20)5-4-13(19)9-7-11(17)12(18)8-10(9)16/h7-8,13H,2-6,19H2,1H3
InChIKeyHNXRFVXDPFGNJK-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.36
Rot. Bonds7

About butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate

butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 174728586) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namebutoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID174728586
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namebutoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCCCOC(=O)OC(=O)CCC(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H18F3NO4/c1-2-3-6-22-15(21)23-14(20)5-4-13(19)9-7-11(17)12(18)8-10(9)16/h7-8,13H,2-6,19H2,1H3
InChIKeyHNXRFVXDPFGNJK-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
bis(butoxycarbonyl) carbonate
CID 87650057
1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate (CID 174728586) is butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate is CCCCOC(=O)OC(=O)CCC(N)c1cc(F)c(F)cc1F.
What is the InChIKey of butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is HNXRFVXDPFGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-2-3-6-22-15(21)23-14(20)5-4-13(19)9-7-11(17)12(18)8-10(9)16/h7-8,13H,2-6,19H2,1H3.
What are the key properties of butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate?
butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 333.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl 4-amino-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 174728586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).