[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate

C10H19NO5S — CID 175126419

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
SMILESCC(C)(C)OC(=O)NOS(=O)(=O)CCC1CC1
InChIInChI=1S/C10H19NO5S/c1-10(2,3)15-9(12)11-16-17(13,14)7-6-8-4-5-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyKZKPKGSDLDXFNC-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.57
Rot. Bonds5

About [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate

[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate (PubChem CID 175126419) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
PubChem CID175126419
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
SMILESCC(C)(C)OC(=O)NOS(=O)(=O)CCC1CC1
InChIInChI=1S/C10H19NO5S/c1-10(2,3)15-9(12)11-16-17(13,14)7-6-8-4-5-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyKZKPKGSDLDXFNC-UHFFFAOYSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
[(2-methylpropan-2-yl)oxycarbonylamino] 1-cyclopropylethanesulfonate
CID 175077291
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
tert-butyl N-(cyclopropylmethylamino)carbamate
CID 67491579
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 87670836
[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate
CID 175669145
tert-butyl N-[2-[4-[(1S)-1-aminoethyl]cyclohexyl]ethyl]carbamate
CID 175690167
tert-butyl N-(1-amino-3-cyclopropyl-2-methylpropan-2-yl)carbamate
CID 84726052
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate (CID 175126419) is [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate is CC(C)(C)OC(=O)NOS(=O)(=O)CCC1CC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate?
The InChIKey is KZKPKGSDLDXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)15-9(12)11-16-17(13,14)7-6-8-4-5-8/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate?
[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate has a molecular weight of 265.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate is sourced from PubChem (CID 175126419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).