3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

C16H27ClN2O4 — CID 177099642

IUPAC3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C2NOC(COC3CCC(Cl)CC3)N2)C1
InChIInChI=1S/C16H27ClN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-15(19-23-14)10-2-1-3-11(8-10)16(20)21/h10-15,18-19H,1-9H2,(H,20,21)
InChIKeyKYJBKYARBMBICD-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.22
Rot. Bonds5

About 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 177099642) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID177099642
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Name3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C2NOC(COC3CCC(Cl)CC3)N2)C1
InChIInChI=1S/C16H27ClN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-15(19-23-14)10-2-1-3-11(8-10)16(20)21/h10-15,18-19H,1-9H2,(H,20,21)
InChIKeyKYJBKYARBMBICD-UHFFFAOYSA-N
XLogP2.22
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclopropyl-1,2,4-oxadiazolidin-3-yl)cyclohexane-1-carboxylic acid
CID 177099597
3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099708
3-[5-(4-cyclohexyl-2-fluorocyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099696
3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099571
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
3-methoxy-N-[(1R)-5-[5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-1,2-oxazolidine-5-carboxamide
CID 153424059
3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid
CID 123182680
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid
CID 140651366
(1R,5R,6S)-6-[(2-cyclopropyloxyacetyl)amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 138027310
2-bromo-1-(3-cyclohexyl-1,2-oxazolidin-5-yl)ethanone
CID 44558789
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 177099642) is 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C2NOC(COC3CCC(Cl)CC3)N2)C1.
What is the InChIKey of 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KYJBKYARBMBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-15(19-23-14)10-2-1-3-11(8-10)16(20)21/h10-15,18-19H,1-9H2,(H,20,21).
What are the key properties of 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 346.86 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177099642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).