(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one

C24H36N2O3 — CID 16662850

IUPAC(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)OC[C@H]2CC2CCCCC2)cc1
InChIInChI=1S/C24H36N2O3/c1-19-7-5-14-25(19)15-6-16-28-23-12-10-21(11-13-23)26-22(18-29-24(26)27)17-20-8-3-2-4-9-20/h10-13,19-20,22H,2-9,14-18H2,1H3/t19?,22-/m1/s1
InChIKeyVOKFJFSPYDFASE-AVKWCDSFSA-N
MW400.56 g/mol
LogP5.24
Rot. Bonds8

About (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one

(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one (PubChem CID 16662850) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
PubChem CID16662850
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2C(=O)OC[C@H]2CC2CCCCC2)cc1
InChIInChI=1S/C24H36N2O3/c1-19-7-5-14-25(19)15-6-16-28-23-12-10-21(11-13-23)26-22(18-29-24(26)27)17-20-8-3-2-4-9-20/h10-13,19-20,22H,2-9,14-18H2,1H3/t19?,22-/m1/s1
InChIKeyVOKFJFSPYDFASE-AVKWCDSFSA-N
XLogP5.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one (CID 16662850) is (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one is CC1CCCN1CCCOc1ccc(N2C(=O)OC[C@H]2CC2CCCCC2)cc1.
What is the InChIKey of (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is VOKFJFSPYDFASE-AVKWCDSFSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-19-7-5-14-25(19)15-6-16-28-23-12-10-21(11-13-23)26-22(18-29-24(26)27)17-20-8-3-2-4-9-20/h10-13,19-20,22H,2-9,14-18H2,1H3/t19?,22-/m1/s1.
What are the key properties of (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one?
(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 400.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 16662850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).