4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate

C11H23NO5S — CID 86612321

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
SMILESCC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-9(7-6-8-16-18(5,14)15)12-10(13)17-11(2,3)4/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyHWCYYKQWHFZLPH-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.66
Rot. Bonds6

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate

4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate (PubChem CID 86612321) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
PubChem CID86612321
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
SMILESCC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-9(7-6-8-16-18(5,14)15)12-10(13)17-11(2,3)4/h9H,6-8H2,1-5H3,(H,12,13)
InChIKeyHWCYYKQWHFZLPH-UHFFFAOYSA-N
XLogP1.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate (CID 86612321) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate is CC(CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate?
The InChIKey is HWCYYKQWHFZLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-9(7-6-8-16-18(5,14)15)12-10(13)17-11(2,3)4/h9H,6-8H2,1-5H3,(H,12,13).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate?
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate has a molecular weight of 281.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate is sourced from PubChem (CID 86612321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).