benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate

C27H40FNO6 — CID 138964426

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
SMILESC[C@@H]1CCCC[C@H]1CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40FNO6/c1-19-13-11-12-16-21(19)17-27(28,22(30)33-18-20-14-9-8-10-15-20)29(23(31)34-25(2,3)4)24(32)35-26(5,6)7/h8-10,14-15,19,21H,11-13,16-18H2,1-7H3/t19-,21+,27?/m1/s1
InChIKeyZVZRYNFMSNOHBK-VBAFDDNDSA-N
MW493.62 g/mol
LogP6.78
Rot. Bonds6

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate (PubChem CID 138964426) has the molecular formula C27H40FNO6 and a molecular weight of 493.62 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
PubChem CID138964426
Molecular FormulaC27H40FNO6
Molecular Weight493.62 g/mol
Exact Mass493.28
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
SMILESC[C@@H]1CCCC[C@H]1CC(F)(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40FNO6/c1-19-13-11-12-16-21(19)17-27(28,22(30)33-18-20-14-9-8-10-15-20)29(23(31)34-25(2,3)4)24(32)35-26(5,6)7/h8-10,14-15,19,21H,11-13,16-18H2,1-7H3/t19-,21+,27?/m1/s1
InChIKeyZVZRYNFMSNOHBK-VBAFDDNDSA-N
XLogP6.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.78
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]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate (CID 138964426) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate is C[C@@H]1CCCC[C@H]1CC(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-3-[(1S,2R)-2-methylcyclohexyl]propanoate?
The InChIKey is ZVZRYNFMSNOHBK-VBAFDDNDSA-N. The full InChI is InChI=1S/C27H40FNO6/c1-19-13-11-12-16-21(19)17-27(28,22(30)33-18-20-14-9-8-10-15-20)29(23(31)34-25(2,3)4)24(32)35-26(5,6)7/h8-10,14-15,19,21H,11-13,16-18H2,1-7H3/t19-,21+,27?/m1/s1.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate has a molecular weight of 493.62 g/mol, XLogP of 6.78, 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-3-[(1S,2R)-2-methylcyclohexyl]propanoate is sourced from PubChem (CID 138964426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).