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

C26H38FNO6 — CID 154715176

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H38FNO6/c1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)26(27,17-19-13-9-7-10-14-19)21(29)32-18-20-15-11-8-12-16-20/h8,11-12,15-16,19H,7,9-10,13-14,17-18H2,1-6H3
InChIKeyQMNNZVJTFNFUTA-UHFFFAOYSA-N
MW479.59 g/mol
LogP6.54
Rot. Bonds6

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

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate (PubChem CID 154715176) has the molecular formula C26H38FNO6 and a molecular weight of 479.59 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate
PubChem CID154715176
Molecular FormulaC26H38FNO6
Molecular Weight479.59 g/mol
Exact Mass479.27
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H38FNO6/c1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)26(27,17-19-13-9-7-10-14-19)21(29)32-18-20-15-11-8-12-16-20/h8,11-12,15-16,19H,7,9-10,13-14,17-18H2,1-6H3
InChIKeyQMNNZVJTFNFUTA-UHFFFAOYSA-N
XLogP6.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate (CID 154715176) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate?
The InChIKey is QMNNZVJTFNFUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO6/c1-24(2,3)33-22(30)28(23(31)34-25(4,5)6)26(27,17-19-13-9-7-10-14-19)21(29)32-18-20-15-11-8-12-16-20/h8,11-12,15-16,19H,7,9-10,13-14,17-18H2,1-6H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexyl-2-fluoropropanoate has a molecular weight of 479.59 g/mol, XLogP of 6.54, 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-cyclohexyl-2-fluoropropanoate is sourced from PubChem (CID 154715176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).