tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H28ClF2NO5 — CID 126673446

IUPACtert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1cc(F)c(CCl)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClF2NO5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)8-7-9-27-13-10-15(22)14(12-21)16(23)11-13/h10-11H,7-9,12H2,1-6H3
InChIKeyHNTXXVOCPLGVAK-UHFFFAOYSA-N
MW435.90 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126673446) has the molecular formula C20H28ClF2NO5 and a molecular weight of 435.90 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126673446
Molecular FormulaC20H28ClF2NO5
Molecular Weight435.90 g/mol
Exact Mass435.16
IUPAC Nametert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1cc(F)c(CCl)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClF2NO5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)8-7-9-27-13-10-15(22)14(12-21)16(23)11-13/h10-11H,7-9,12H2,1-6H3
InChIKeyHNTXXVOCPLGVAK-UHFFFAOYSA-N
XLogP5.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-amino-5-chlorophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171765929
tert-butyl N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175728931
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171589315
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171765962
tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate
CID 131737053
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126673446) is tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCOc1cc(F)c(CCl)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HNTXXVOCPLGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF2NO5/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)8-7-9-27-13-10-15(22)14(12-21)16(23)11-13/h10-11H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 435.90 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126673446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).