benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate

C24H34FNO6 — CID 154714090

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34FNO6/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)24(25,15-17-13-10-14-17)19(27)30-16-18-11-8-7-9-12-18/h7-9,11-12,17H,10,13-16H2,1-6H3
InChIKeyHHZPTZWNBFKZNC-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.76
Rot. Bonds6

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate (PubChem CID 154714090) has the molecular formula C24H34FNO6 and a molecular weight of 451.54 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
PubChem CID154714090
Molecular FormulaC24H34FNO6
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34FNO6/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)24(25,15-17-13-10-14-17)19(27)30-16-18-11-8-7-9-12-18/h7-9,11-12,17H,10,13-16H2,1-6H3
InChIKeyHHZPTZWNBFKZNC-UHFFFAOYSA-N
XLogP5.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.76
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 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
CID 154714051
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylarsanylformate
CID 173258206
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid
CID 104866496
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate (CID 154714090) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate?
The InChIKey is HHZPTZWNBFKZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO6/c1-22(2,3)31-20(28)26(21(29)32-23(4,5)6)24(25,15-17-13-10-14-17)19(27)30-16-18-11-8-7-9-12-18/h7-9,11-12,17H,10,13-16H2,1-6H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate has a molecular weight of 451.54 g/mol, XLogP of 5.76, 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]-3-cyclobutyl-2-fluoropropanoate is sourced from PubChem (CID 154714090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).