(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one

C16H20ClNO4 — CID 10616075

IUPAC(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)O[C@H]([C@H]2COC(=O)N2Cc2ccccc2)[C@@H](CCl)O1
InChIInChI=1S/C16H20ClNO4/c1-16(2)21-13(8-17)14(22-16)12-10-20-15(19)18(12)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyPNKAZTUFZCQLEV-MGPQQGTHSA-N
MW325.79 g/mol
LogP2.77
Rot. Bonds4

About (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one

(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one (PubChem CID 10616075) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
PubChem CID10616075
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)O[C@H]([C@H]2COC(=O)N2Cc2ccccc2)[C@@H](CCl)O1
InChIInChI=1S/C16H20ClNO4/c1-16(2)21-13(8-17)14(22-16)12-10-20-15(19)18(12)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyPNKAZTUFZCQLEV-MGPQQGTHSA-N
XLogP2.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3'aR,4S,5S,5'R,6'aR)-3-benzyl-5'-ethenyl-2',2',5-trimethylspiro[1,3-oxazolidine-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 11473430
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 58395857
benzyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
CID 67221523
benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
CID 67222098
benzyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
CID 67222355
benzyl-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
CID 67222499
3-Benzyl-5-(2-chloroethyl)-4-methyl-1,3-oxazolidin-2-one
CID 154089847
3-Benzyl-5-(2-chloropropyl)-1,3-oxazolidin-2-one
CID 161152450
(4R)-3-benzyl-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10590550
(4R)-3-benzyl-4-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 10638428
(4R)-3-benzyl-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10662506
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 10937050

Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one (CID 10616075) is (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one is CC1(C)O[C@H]([C@H]2COC(=O)N2Cc2ccccc2)[C@@H](CCl)O1.
What is the InChIKey of (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is PNKAZTUFZCQLEV-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2)21-13(8-17)14(22-16)12-10-20-15(19)18(12)9-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one?
(4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 325.79 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzyl-4-[(4R,5S)-5-(chloromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).