benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate

C22H35FN2O6 — CID 138695393

IUPACbenzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOC(C)(C)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H35FN2O6/c1-21(2,3)31-20(27)24-11-12-28-13-14-30-22(4,5)18(23)15-25-19(26)29-16-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyGRBQIPLMBJCFMO-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.59
Rot. Bonds12

About benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate

benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate (PubChem CID 138695393) has the molecular formula C22H35FN2O6 and a molecular weight of 442.53 g/mol. Its IUPAC name is benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
PubChem CID138695393
Molecular FormulaC22H35FN2O6
Molecular Weight442.53 g/mol
Exact Mass442.25
IUPAC Namebenzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOC(C)(C)C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H35FN2O6/c1-21(2,3)31-20(27)24-11-12-28-13-14-30-22(4,5)18(23)15-25-19(26)29-16-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyGRBQIPLMBJCFMO-UHFFFAOYSA-N
XLogP3.59
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[2-(2-aminoethoxy)ethoxy]-2-fluoro-3-methylbutyl]carbamate
CID 138694418
tert-butyl N-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 155680643
tert-butyl N-[2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694209
2-(2-aminoethoxy)ethyl-[2-[2-[3-fluoro-2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyethoxy]ethyl]carbamic acid
CID 170431395
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate?
The IUPAC name of benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate (CID 138695393) is benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate.
What is the SMILES notation for benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate?
The canonical SMILES for benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate is CC(C)(C)OC(=O)NCCOCCOC(C)(C)C(F)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate?
The InChIKey is GRBQIPLMBJCFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2O6/c1-21(2,3)31-20(27)24-11-12-28-13-14-30-22(4,5)18(23)15-25-19(26)29-16-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate?
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate has a molecular weight of 442.53 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate is sourced from PubChem (CID 138695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).