tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate

C21H43FN2O7 — CID 170533735

IUPACtert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate
SMILESCC(OCCOCCOCCOCCOCCCCNC(=O)OC(C)(C)C)C(F)CN
InChIInChI=1S/C21H43FN2O7/c1-18(19(22)17-23)30-16-15-29-14-13-28-12-11-27-10-9-26-8-6-5-7-24-20(25)31-21(2,3)4/h18-19H,5-17,23H2,1-4H3,(H,24,25)
InChIKeyHGOHKLGBNZRTNO-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.06
Rot. Bonds20

About tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate

tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate (PubChem CID 170533735) has the molecular formula C21H43FN2O7 and a molecular weight of 454.58 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate
PubChem CID170533735
Molecular FormulaC21H43FN2O7
Molecular Weight454.58 g/mol
Exact Mass454.31
IUPAC Nametert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate
SMILESCC(OCCOCCOCCOCCOCCCCNC(=O)OC(C)(C)C)C(F)CN
InChIInChI=1S/C21H43FN2O7/c1-18(19(22)17-23)30-16-15-29-14-13-28-12-11-27-10-9-26-8-6-5-7-24-20(25)31-21(2,3)4/h18-19H,5-17,23H2,1-4H3,(H,24,25)
InChIKeyHGOHKLGBNZRTNO-UHFFFAOYSA-N
XLogP2.06
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-amino-3-fluorobutan-2-yl)oxyethyl]carbamate
CID 138694050
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
CID 171066422
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]acetic acid
CID 138695823
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[2-[2-[2-[2-[2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 155680675
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate (CID 170533735) is tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate is CC(OCCOCCOCCOCCOCCCCNC(=O)OC(C)(C)C)C(F)CN.
What is the InChIKey of tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate?
The InChIKey is HGOHKLGBNZRTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FN2O7/c1-18(19(22)17-23)30-16-15-29-14-13-28-12-11-27-10-9-26-8-6-5-7-24-20(25)31-21(2,3)4/h18-19H,5-17,23H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate?
tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate has a molecular weight of 454.58 g/mol, XLogP of 2.06, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]butyl]carbamate is sourced from PubChem (CID 170533735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).