2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile

C19H22N2O3 — CID 54090920

IUPAC2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile
SMILESCOC[C@H]1CN(c2ccc(C3CCC(=CC#N)CC3)cc2)C(=O)O1
InChIInChI=1S/C19H22N2O3/c1-23-13-18-12-21(19(22)24-18)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-20/h6-10,15,18H,2-5,12-13H2,1H3/b14-10-/t15?,18-/m1/s1
InChIKeyMTUBFBUVVAWAFP-JKEGQENRSA-N
MW326.40 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile

2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile (PubChem CID 54090920) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile
PubChem CID54090920
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile
SMILESCOC[C@H]1CN(c2ccc(C3CCC(=CC#N)CC3)cc2)C(=O)O1
InChIInChI=1S/C19H22N2O3/c1-23-13-18-12-21(19(22)24-18)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-20/h6-10,15,18H,2-5,12-13H2,1H3/b14-10-/t15?,18-/m1/s1
InChIKeyMTUBFBUVVAWAFP-JKEGQENRSA-N
XLogP3.77
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyclohexylphenyl)-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 15987062
[4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexyl] acetate
CID 54456815
4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 23371834
ethyl 4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 86749980
(5S)-5-(methoxymethyl)-3-[6-(4-oxocyclohexyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 70053267
(5R)-3-[4-(3-hydroxypropyl)phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10378182
5-[(4-cyclopentylphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 59580300
(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10411371
3-[[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methoxy]benzonitrile
CID 3061372
5-(methoxymethyl)-3-[4-(oxan-3-ylmethoxy)phenyl]-1,3-oxazolidin-2-one
CID 24840875
3-(4-cyclopropylphenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 59580221
3-(6-bromo-3-pyridinyl)-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 23371856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile?
The IUPAC name of 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile (CID 54090920) is 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile.
What is the SMILES notation for 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile?
The canonical SMILES for 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile is COC[C@H]1CN(c2ccc(C3CCC(=CC#N)CC3)cc2)C(=O)O1.
What is the InChIKey of 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile?
The InChIKey is MTUBFBUVVAWAFP-JKEGQENRSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-23-13-18-12-21(19(22)24-18)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-20/h6-10,15,18H,2-5,12-13H2,1H3/b14-10-/t15?,18-/m1/s1.
What are the key properties of 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile?
2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile has a molecular weight of 326.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclohexylidene]acetonitrile is sourced from PubChem (CID 54090920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).