[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate

C16H25NO5S — CID 86647426

IUPAC[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate
SMILESCC(C)c1cc(CNC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C16H25NO5S/c1-11(2)13-7-12(8-14(9-13)22-23(6,19)20)10-17-15(18)21-16(3,4)5/h7-9,11H,10H2,1-6H3,(H,17,18)
InChIKeyJSSSGJYNVNZRNJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.17
Rot. Bonds5

About [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate (PubChem CID 86647426) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate
PubChem CID86647426
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate
SMILESCC(C)c1cc(CNC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C16H25NO5S/c1-11(2)13-7-12(8-14(9-13)22-23(6,19)20)10-17-15(18)21-16(3,4)5/h7-9,11H,10H2,1-6H3,(H,17,18)
InChIKeyJSSSGJYNVNZRNJ-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
CID 87296361
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[3-(dimethylamino)-5-methoxyphenyl]methyl]carbamate
CID 68670712
tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate
CID 170986090
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate?
The IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate (CID 86647426) is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate.
What is the SMILES notation for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate?
The canonical SMILES for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate is CC(C)c1cc(CNC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate?
The InChIKey is JSSSGJYNVNZRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-11(2)13-7-12(8-14(9-13)22-23(6,19)20)10-17-15(18)21-16(3,4)5/h7-9,11H,10H2,1-6H3,(H,17,18).
What are the key properties of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate?
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate is sourced from PubChem (CID 86647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).