tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate

C12H27NO6S — CID 160865981

IUPACtert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate
SMILESCC(C)(C)OC=O.CO[C@H](C)CNCCOS(C)(=O)=O
InChIInChI=1S/C7H17NO4S.C5H10O2/c1-7(11-2)6-8-4-5-12-13(3,9)10;1-5(2,3)7-4-6/h7-8H,4-6H2,1-3H3;4H,1-3H3/t7-;/m1./s1
InChIKeySLCVCHYDQWMAHH-OGFXRTJISA-N
MW313.42 g/mol
LogP0.55
Rot. Bonds8

About tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate

tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate (PubChem CID 160865981) has the molecular formula C12H27NO6S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate.

Molecular Properties

Compound Nametert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate
PubChem CID160865981
Molecular FormulaC12H27NO6S
Molecular Weight313.42 g/mol
Exact Mass313.16
IUPAC Nametert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate
SMILESCC(C)(C)OC=O.CO[C@H](C)CNCCOS(C)(=O)=O
InChIInChI=1S/C7H17NO4S.C5H10O2/c1-7(11-2)6-8-4-5-12-13(3,9)10;1-5(2,3)7-4-6/h7-8H,4-6H2,1-3H3;4H,1-3H3/t7-;/m1./s1
InChIKeySLCVCHYDQWMAHH-OGFXRTJISA-N
XLogP0.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate?
The IUPAC name of tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate (CID 160865981) is tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate.
What is the SMILES notation for tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate?
The canonical SMILES for tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate is CC(C)(C)OC=O.CO[C@H](C)CNCCOS(C)(=O)=O.
What is the InChIKey of tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate?
The InChIKey is SLCVCHYDQWMAHH-OGFXRTJISA-N. The full InChI is InChI=1S/C7H17NO4S.C5H10O2/c1-7(11-2)6-8-4-5-12-13(3,9)10;1-5(2,3)7-4-6/h7-8H,4-6H2,1-3H3;4H,1-3H3/t7-;/m1./s1.
What are the key properties of tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate?
tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[[(2R)-2-methoxypropyl]amino]ethyl methanesulfonate is sourced from PubChem (CID 160865981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).