[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid

C7H12INO3 — CID 141137968

IUPAC[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](CI)OC1
InChIInChI=1S/C7H12INO3/c8-3-6-2-1-5(4-12-6)9-7(10)11/h5-6,9H,1-4H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyCOULNYBGRMDIPU-RITPCOANSA-N
MW285.08 g/mol
LogP1.24
Rot. Bonds2

About [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid

[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid (PubChem CID 141137968) has the molecular formula C7H12INO3 and a molecular weight of 285.08 g/mol. Its IUPAC name is [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid
PubChem CID141137968
Molecular FormulaC7H12INO3
Molecular Weight285.08 g/mol
Exact Mass284.99
IUPAC Name[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](CI)OC1
InChIInChI=1S/C7H12INO3/c8-3-6-2-1-5(4-12-6)9-7(10)11/h5-6,9H,1-4H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyCOULNYBGRMDIPU-RITPCOANSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamic acid
CID 90108644
[6-(cyanomethyl)oxan-3-yl]carbamic acid
CID 118484483
[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
CID 118484501
[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamic acid
CID 175783825
[(3R,6S)-6-(methanesulfonamidomethyl)oxan-3-yl]carbamic acid
CID 174157961
[4-(iodomethyl)cyclohexyl]carbamic acid
CID 89239782
N-[6-(hydroxymethyl)oxan-3-yl]acetamide
CID 89371393
[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid
CID 155211571
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
N-[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 172572264
(4-iodocyclohexyl)carbamic acid
CID 68625935

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid (CID 141137968) is [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](CI)OC1.
What is the InChIKey of [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid?
The InChIKey is COULNYBGRMDIPU-RITPCOANSA-N. The full InChI is InChI=1S/C7H12INO3/c8-3-6-2-1-5(4-12-6)9-7(10)11/h5-6,9H,1-4H2,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid?
[(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid has a molecular weight of 285.08 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(iodomethyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 141137968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).