tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate

C33H66N2O6 — CID 178056216

IUPACtert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate
SMILESCC(C)(C)OC(=O)NCCCN.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCOC=O
InChIInChI=1S/C25H48O4.C8H18N2O2/c1-3-5-7-9-12-16-20-24(19-15-8-6-4-2)25(27)29-22-18-14-11-10-13-17-21-28-23-26;1-8(2,3)12-7(11)10-6-4-5-9/h23-24H,3-22H2,1-2H3;4-6,9H2,1-3H3,(H,10,11)
InChIKeyCLCINIWKSNEXMJ-UHFFFAOYSA-N
MW586.90 g/mol
LogP8.24
Rot. Bonds26

About tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate

tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate (PubChem CID 178056216) has the molecular formula C33H66N2O6 and a molecular weight of 586.90 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate
PubChem CID178056216
Molecular FormulaC33H66N2O6
Molecular Weight586.90 g/mol
Exact Mass586.49
IUPAC Nametert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate
SMILESCC(C)(C)OC(=O)NCCCN.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCOC=O
InChIInChI=1S/C25H48O4.C8H18N2O2/c1-3-5-7-9-12-16-20-24(19-15-8-6-4-2)25(27)29-22-18-14-11-10-13-17-21-28-23-26;1-8(2,3)12-7(11)10-6-4-5-9/h23-24H,3-22H2,1-2H3;4-6,9H2,1-3H3,(H,10,11)
InChIKeyCLCINIWKSNEXMJ-UHFFFAOYSA-N
XLogP8.24
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate?
The IUPAC name of tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate (CID 178056216) is tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate?
The canonical SMILES for tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate is CC(C)(C)OC(=O)NCCCN.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCOC=O.
What is the InChIKey of tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate?
The InChIKey is CLCINIWKSNEXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4.C8H18N2O2/c1-3-5-7-9-12-16-20-24(19-15-8-6-4-2)25(27)29-22-18-14-11-10-13-17-21-28-23-26;1-8(2,3)12-7(11)10-6-4-5-9/h23-24H,3-22H2,1-2H3;4-6,9H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate?
tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate has a molecular weight of 586.90 g/mol, XLogP of 8.24, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate is sourced from PubChem (CID 178056216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).