tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate

C13H25NO5S — CID 146285820

IUPACtert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-9-13(16)7-5-10(6-8-13)20(4,17)18/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyMJOJUZCAAQLVRF-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate

tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate (PubChem CID 146285820) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate
PubChem CID146285820
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-9-13(16)7-5-10(6-8-13)20(4,17)18/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyMJOJUZCAAQLVRF-UHFFFAOYSA-N
XLogP1.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate (CID 146285820) is tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate?
The InChIKey is MJOJUZCAAQLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-12(2,3)19-11(15)14-9-13(16)7-5-10(6-8-13)20(4,17)18/h10,16H,5-9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate?
tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate has a molecular weight of 307.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 146285820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).