(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C22H21ClN2O4 — CID 10201778

IUPAC(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H21ClN2O4/c1-22(2)19(12-14-6-4-3-5-7-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-8-10-16(23)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyVZZIZHSCENQVPM-RTBURBONSA-N
MW412.87 g/mol
LogP4.20
Rot. Bonds4

About (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 10201778) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID10201778
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H21ClN2O4/c1-22(2)19(12-14-6-4-3-5-7-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-8-10-16(23)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyVZZIZHSCENQVPM-RTBURBONSA-N
XLogP4.20
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-benzyl-3-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11475314
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911573
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911629
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(3-propan-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911587
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139947562
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
5,5-dimethyl-3-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 25212639
[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7260075

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 10201778) is (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@H]2CC(c3ccc(Cl)cc3)=NO2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is VZZIZHSCENQVPM-RTBURBONSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-22(2)19(12-14-6-4-3-5-7-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-8-10-16(23)11-9-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 412.87 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10201778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).