benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate

C25H38FNO6 — CID 154715177

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate
SMILESCC(C)(C)CCC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38FNO6/c1-22(2,3)15-16-25(26,19(28)31-17-18-13-11-10-12-14-18)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10-14H,15-17H2,1-9H3
InChIKeyPWZRTUZEZFIBEV-UHFFFAOYSA-N
MW467.58 g/mol
LogP6.39
Rot. Bonds6

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate (PubChem CID 154715177) has the molecular formula C25H38FNO6 and a molecular weight of 467.58 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate
PubChem CID154715177
Molecular FormulaC25H38FNO6
Molecular Weight467.58 g/mol
Exact Mass467.27
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate
SMILESCC(C)(C)CCC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38FNO6/c1-22(2,3)15-16-25(26,19(28)31-17-18-13-11-10-12-14-18)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10-14H,15-17H2,1-9H3
InChIKeyPWZRTUZEZFIBEV-UHFFFAOYSA-N
XLogP6.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate 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

2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
1-Benzyl 2-ethyl piperidine-1,2-dicarboxylate
CID 359214
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate
CID 138964424
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964425
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
CID 138964426
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate
CID 138964427
Benzyl 2-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]pentanoate
CID 138964430
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methyl-6-oxooctanoate
CID 154713372
Benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
CID 154714051
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate (CID 154715177) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate is CC(C)(C)CCC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate?
The InChIKey is PWZRTUZEZFIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FNO6/c1-22(2,3)15-16-25(26,19(28)31-17-18-13-11-10-12-14-18)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10-14H,15-17H2,1-9H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate has a molecular weight of 467.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-5,5-dimethylhexanoate is sourced from PubChem (CID 154715177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).