(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)

C42H64Cl2N2O4 — CID 162298798

IUPAC(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.C[C@@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1.C[C@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/2C11H12ClNO2.2C10H20/c2*1-11(12)13-9(10(14)15-11)7-8-5-3-2-4-6-8;2*1-6-7(2)9(4)10(5)8(6)3/h2*2-6,9,13H,7H2,1H3;2*6-10H,1-5H3/t9-,11+;9-,11-;;/m00../s1
InChIKeyOYFRWIQXZRYEFQ-UODGULNESA-N
MW731.89 g/mol
LogP9.67
Rot. Bonds4

About (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)

(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) (PubChem CID 162298798) has the molecular formula C42H64Cl2N2O4 and a molecular weight of 731.89 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane).

Molecular Properties

Compound Name(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)
PubChem CID162298798
Molecular FormulaC42H64Cl2N2O4
Molecular Weight731.89 g/mol
Exact Mass730.42
IUPAC Name(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)
SMILESCC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.C[C@@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1.C[C@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/2C11H12ClNO2.2C10H20/c2*1-11(12)13-9(10(14)15-11)7-8-5-3-2-4-6-8;2*1-6-7(2)9(4)10(5)8(6)3/h2*2-6,9,13H,7H2,1H3;2*6-10H,1-5H3/t9-,11+;9-,11-;;/m00../s1
InChIKeyOYFRWIQXZRYEFQ-UODGULNESA-N
XLogP9.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) with MolForge

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Related Compounds

3,5-dibenzyl-2,2-dimethylimidazolidin-4-one
CID 69255258
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-2,2-dimethyl-5-[(4-phenylphenyl)methyl]imidazolidin-4-one
CID 59884098
(2,3,4-trimethylcyclobutyl)methylbenzene
CID 90929124
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
lithium;4-benzyl-1,3-oxazolidine-2,5-dione;hydride
CID 174305172
5-benzyl-3-(2,2-dimethylcyclopropyl)-2-propan-2-ylimidazolidin-4-one
CID 83247652
(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
CID 126480079
(5R)-5-benzyl-3-butyl-2,2-dimethylimidazolidin-4-one
CID 171057688
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-benzyl-2,5,5-trimethylimidazolidin-4-one
CID 83706003
1,3-dibenzyl-6-ethyl-6-methylpiperazine-2,5-dione
CID 64902315

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)?
The IUPAC name of (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) (CID 162298798) is (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane).
What is the SMILES notation for (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)?
The canonical SMILES for (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) is CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.C[C@@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1.C[C@]1(Cl)N[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)?
The InChIKey is OYFRWIQXZRYEFQ-UODGULNESA-N. The full InChI is InChI=1S/2C11H12ClNO2.2C10H20/c2*1-11(12)13-9(10(14)15-11)7-8-5-3-2-4-6-8;2*1-6-7(2)9(4)10(5)8(6)3/h2*2-6,9,13H,7H2,1H3;2*6-10H,1-5H3/t9-,11+;9-,11-;;/m00../s1.
What are the key properties of (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane)?
(2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) has a molecular weight of 731.89 g/mol, XLogP of 9.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;(2S,4S)-4-benzyl-2-chloro-2-methyl-1,3-oxazolidin-5-one;bis(1,2,3,4,5-pentamethylcyclopentane) is sourced from PubChem (CID 162298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).