7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate

C13H26NO5S+ — CID 153297615

IUPAC7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate
SMILES[CH2+]C(C)(C)OC(=O)NCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-10-8-6-5-7-9-11-18-20(4,16)17/h1,5-11H2,2-4H3/p+1
InChIKeyUNSDCFOSGKNJLE-UHFFFAOYSA-O
MW308.42 g/mol
LogP2.25
Rot. Bonds10

About 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate

7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate (PubChem CID 153297615) has the molecular formula C13H26NO5S+ and a molecular weight of 308.42 g/mol. Its IUPAC name is 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate.

Molecular Properties

Compound Name7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate
PubChem CID153297615
Molecular FormulaC13H26NO5S+
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Name7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate
SMILES[CH2+]C(C)(C)OC(=O)NCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-10-8-6-5-7-9-11-18-20(4,16)17/h1,5-11H2,2-4H3/p+1
InChIKeyUNSDCFOSGKNJLE-UHFFFAOYSA-O
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypentyl]carbamate
CID 155738436
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
9-(methylamino)nonyl methanesulfonate
CID 122424861
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
5-hydroxypentyl methanesulfonate
CID 19894604
tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
CID 140841497
tert-butyl N-(6-aminohexyl)carbamate;2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate
CID 135207378
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
CID 140844516
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 163576586
2-(ethoxycarbonylamino)ethyl methanesulfonate
CID 19775872

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate?
The IUPAC name of 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate (CID 153297615) is 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate.
What is the SMILES notation for 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate?
The canonical SMILES for 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate is [CH2+]C(C)(C)OC(=O)NCCCCCCCOS(C)(=O)=O.
What is the InChIKey of 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate?
The InChIKey is UNSDCFOSGKNJLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO5S/c1-13(2,3)19-12(15)14-10-8-6-5-7-9-11-18-20(4,16)17/h1,5-11H2,2-4H3/p+1.
What are the key properties of 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate?
7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate has a molecular weight of 308.42 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropan-2-yloxycarbonylamino)heptyl methanesulfonate is sourced from PubChem (CID 153297615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).