tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate

C18H33N3O7S — CID 135207378

IUPACtert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCCCN.CS(=O)(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H24N2O2.C7H9NO5S/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10/h4-9,12H2,1-3H3,(H,13,14);2-3H,4-5H2,1H3
InChIKeyWCGRRLXNMMSWBG-UHFFFAOYSA-N
MW435.54 g/mol
LogP0.92
Rot. Bonds10

About tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate

tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate (PubChem CID 135207378) has the molecular formula C18H33N3O7S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate
PubChem CID135207378
Molecular FormulaC18H33N3O7S
Molecular Weight435.54 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCCCCCN.CS(=O)(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H24N2O2.C7H9NO5S/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10/h4-9,12H2,1-3H3,(H,13,14);2-3H,4-5H2,1H3
InChIKeyWCGRRLXNMMSWBG-UHFFFAOYSA-N
XLogP0.92
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]carbamate
CID 162148016
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 145219096
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
CID 157413343
7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate
CID 153297615
2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
N-(5-aminopentyl)-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 169116730
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 154776106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate?
The IUPAC name of tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate (CID 135207378) is tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate.
What is the SMILES notation for tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate?
The canonical SMILES for tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate is CC(C)(C)OC(=O)NCCCCCCN.CS(=O)(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate?
The InChIKey is WCGRRLXNMMSWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2.C7H9NO5S/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10/h4-9,12H2,1-3H3,(H,13,14);2-3H,4-5H2,1H3.
What are the key properties of tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate?
tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate has a molecular weight of 435.54 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 135207378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).