benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

C21H25FN2O4 — CID 58686438

IUPACbenzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(F)c(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)23-12-16-9-10-18(22)17(11-16)13-24-19(25)27-14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyCBDVKMTUPNOLMP-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.28
Rot. Bonds6

About benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 58686438) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID58686438
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namebenzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(F)c(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)23-12-16-9-10-18(22)17(11-16)13-24-19(25)27-14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyCBDVKMTUPNOLMP-UHFFFAOYSA-N
XLogP4.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl 2-(2-oxoethyl)-4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 118309582
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
tert-butyl N-[(2-fluoro-5-phenylmethoxyphenyl)methylamino]carbamate
CID 156901287
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 58686438) is benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(F)c(CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is CBDVKMTUPNOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-21(2,3)28-20(26)23-12-16-9-10-18(22)17(11-16)13-24-19(25)27-14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 388.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58686438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).