CID 147172594

C11H20NO5ReS- — CID 147172594

IUPAC—
SMILESCC(C)C[C-]1COS(=O)(=O)N1C(=O)OC(C)(C)C.[Re]
InChIInChI=1S/C11H20NO5S.Re/c1-8(2)6-9-7-16-18(14,15)12(9)10(13)17-11(3,4)5;/h8H,6-7H2,1-5H3;/q-1;
InChIKeyPIQQLMIQYDXFGX-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.07
Rot. Bonds2

About CID 147172594

CID 147172594 (PubChem CID 147172594) has the molecular formula C11H20NO5ReS- and a molecular weight of 464.56 g/mol.

Molecular Properties

Compound NameCID 147172594
PubChem CID147172594
Molecular FormulaC11H20NO5ReS-
Molecular Weight464.56 g/mol
Exact Mass465.06
IUPAC Name—
SMILESCC(C)C[C-]1COS(=O)(=O)N1C(=O)OC(C)(C)C.[Re]
InChIInChI=1S/C11H20NO5S.Re/c1-8(2)6-9-7-16-18(14,15)12(9)10(13)17-11(3,4)5;/h8H,6-7H2,1-5H3;/q-1;
InChIKeyPIQQLMIQYDXFGX-UHFFFAOYSA-N
XLogP2.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122604195
tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 11195739
tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
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tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
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tert-butyl (4R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 170585072
tert-butyl 1,1-dioxo-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine-5-carboxylate
CID 123418147
tert-butyl 4-(3-methylbutanoylamino)piperazine-1-carboxylate
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tert-butyl oxaziridine-2-carboxylate
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tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896372

Frequently Asked Questions

What is the IUPAC name of CID 147172594?
The IUPAC name of CID 147172594 (CID 147172594) is not available.
What is the SMILES notation for CID 147172594?
The canonical SMILES for CID 147172594 is CC(C)C[C-]1COS(=O)(=O)N1C(=O)OC(C)(C)C.[Re].
What is the InChIKey of CID 147172594?
The InChIKey is PIQQLMIQYDXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO5S.Re/c1-8(2)6-9-7-16-18(14,15)12(9)10(13)17-11(3,4)5;/h8H,6-7H2,1-5H3;/q-1;.
What are the key properties of CID 147172594?
CID 147172594 has a molecular weight of 464.56 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147172594 is sourced from PubChem (CID 147172594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).