[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid

C11H19NO3 — CID 90238317

IUPAC[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid
SMILESC=CC[C@@H]1OC(C)[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C11H19NO3/c1-4-5-10-7(2)6-9(8(3)15-10)12-11(13)14/h4,7-10,12H,1,5-6H2,2-3H3,(H,13,14)/t7-,8?,9+,10-/m0/s1
InChIKeyLQXOCMRQZUSQIZ-GCIYTXSZSA-N
MW213.28 g/mol
LogP2.01
Rot. Bonds3

About [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid

[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid (PubChem CID 90238317) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid
PubChem CID90238317
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid
SMILESC=CC[C@@H]1OC(C)[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C11H19NO3/c1-4-5-10-7(2)6-9(8(3)15-10)12-11(13)14/h4,7-10,12H,1,5-6H2,2-3H3,(H,13,14)/t7-,8?,9+,10-/m0/s1
InChIKeyLQXOCMRQZUSQIZ-GCIYTXSZSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid?
The IUPAC name of [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid (CID 90238317) is [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid is C=CC[C@@H]1OC(C)[C@H](NC(=O)O)C[C@@H]1C.
What is the InChIKey of [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid?
The InChIKey is LQXOCMRQZUSQIZ-GCIYTXSZSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-10-7(2)6-9(8(3)15-10)12-11(13)14/h4,7-10,12H,1,5-6H2,2-3H3,(H,13,14)/t7-,8?,9+,10-/m0/s1.
What are the key properties of [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid?
[(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid has a molecular weight of 213.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]carbamic acid is sourced from PubChem (CID 90238317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).