benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate

C23H34FNO6 — CID 138964425

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
SMILESCC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO6/c1-16(2)14-23(24,18(26)29-15-17-12-10-9-11-13-17)25(19(27)30-21(3,4)5)20(28)31-22(6,7)8/h9-13,16H,14-15H2,1-8H3
InChIKeyPUGWPPLNBTYIAW-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.61
Rot. Bonds6

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate (PubChem CID 138964425) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
PubChem CID138964425
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
SMILESCC(C)CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO6/c1-16(2)14-23(24,18(26)29-15-17-12-10-9-11-13-17)25(19(27)30-21(3,4)5)20(28)31-22(6,7)8/h9-13,16H,14-15H2,1-8H3
InChIKeyPUGWPPLNBTYIAW-UHFFFAOYSA-N
XLogP5.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.61
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'}

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Related Compounds

Benzyl 2-(bis((tert-butoxy)carbonyl)amino)prop-2-enoate
CID 86812199
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
Ethyl 3,3-difluoro-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 10042090
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
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
Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate
CID 68796639
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
l-Leucine, N-methyl-N-benzyloxycarbonyl-, benzyl ester
CID 91699809

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate (CID 138964425) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate is CC(C)CC(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-4-methylpentanoate?
The InChIKey is PUGWPPLNBTYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-16(2)14-23(24,18(26)29-15-17-12-10-9-11-13-17)25(19(27)30-21(3,4)5)20(28)31-22(6,7)8/h9-13,16H,14-15H2,1-8H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate has a molecular weight of 439.52 g/mol, XLogP of 5.61, 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-4-methylpentanoate is sourced from PubChem (CID 138964425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).