[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid

C12H23NO3 — CID 66733431

IUPAC[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid
SMILESC[C@H]1CC(NC(=O)O)CC(C)(C(C)(C)C)O1
InChIInChI=1S/C12H23NO3/c1-8-6-9(13-10(14)15)7-12(5,16-8)11(2,3)4/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?,12?/m0/s1
InChIKeyCHBILEWXWYAUPQ-QTZUAFFRSA-N
MW229.32 g/mol
LogP2.63
Rot. Bonds1

About [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid

[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid (PubChem CID 66733431) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid
PubChem CID66733431
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid
SMILESC[C@H]1CC(NC(=O)O)CC(C)(C(C)(C)C)O1
InChIInChI=1S/C12H23NO3/c1-8-6-9(13-10(14)15)7-12(5,16-8)11(2,3)4/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?,12?/m0/s1
InChIKeyCHBILEWXWYAUPQ-QTZUAFFRSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid?
The IUPAC name of [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid (CID 66733431) is [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid.
What is the SMILES notation for [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid?
The canonical SMILES for [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid is C[C@H]1CC(NC(=O)O)CC(C)(C(C)(C)C)O1.
What is the InChIKey of [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid?
The InChIKey is CHBILEWXWYAUPQ-QTZUAFFRSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-6-9(13-10(14)15)7-12(5,16-8)11(2,3)4/h8-9,13H,6-7H2,1-5H3,(H,14,15)/t8-,9?,12?/m0/s1.
What are the key properties of [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid?
[(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-tert-butyl-2,6-dimethyloxan-4-yl]carbamic acid is sourced from PubChem (CID 66733431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).