tert-butyl 20-(chloromethoxycarbonylamino)icosanoate

C26H50ClNO4 — CID 177225136

IUPACtert-butyl 20-(chloromethoxycarbonylamino)icosanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCCNC(=O)OCCl
InChIInChI=1S/C26H50ClNO4/c1-26(2,3)32-24(29)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28-25(30)31-23-27/h4-23H2,1-3H3,(H,28,30)
InChIKeyNMRNESPOBLBMCK-UHFFFAOYSA-N
MW476.14 g/mol
LogP8.27
Rot. Bonds21

About tert-butyl 20-(chloromethoxycarbonylamino)icosanoate

tert-butyl 20-(chloromethoxycarbonylamino)icosanoate (PubChem CID 177225136) has the molecular formula C26H50ClNO4 and a molecular weight of 476.14 g/mol. Its IUPAC name is tert-butyl 20-(chloromethoxycarbonylamino)icosanoate.

Molecular Properties

Compound Nametert-butyl 20-(chloromethoxycarbonylamino)icosanoate
PubChem CID177225136
Molecular FormulaC26H50ClNO4
Molecular Weight476.14 g/mol
Exact Mass475.34
IUPAC Nametert-butyl 20-(chloromethoxycarbonylamino)icosanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCCNC(=O)OCCl
InChIInChI=1S/C26H50ClNO4/c1-26(2,3)32-24(29)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28-25(30)31-23-27/h4-23H2,1-3H3,(H,28,30)
InChIKeyNMRNESPOBLBMCK-UHFFFAOYSA-N
XLogP8.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.14
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
chloromethyl N-decylcarbamate
CID 177224854
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 20-(chloromethoxycarbonylamino)icosanoate?
The IUPAC name of tert-butyl 20-(chloromethoxycarbonylamino)icosanoate (CID 177225136) is tert-butyl 20-(chloromethoxycarbonylamino)icosanoate.
What is the SMILES notation for tert-butyl 20-(chloromethoxycarbonylamino)icosanoate?
The canonical SMILES for tert-butyl 20-(chloromethoxycarbonylamino)icosanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCCNC(=O)OCCl.
What is the InChIKey of tert-butyl 20-(chloromethoxycarbonylamino)icosanoate?
The InChIKey is NMRNESPOBLBMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50ClNO4/c1-26(2,3)32-24(29)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28-25(30)31-23-27/h4-23H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 20-(chloromethoxycarbonylamino)icosanoate?
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate has a molecular weight of 476.14 g/mol, XLogP of 8.27, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 20-(chloromethoxycarbonylamino)icosanoate is sourced from PubChem (CID 177225136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).