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

C20H27NO6 — CID 67148891

IUPAC(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO6/c1-13(17(22)10-16-12-26-20(2,3)27-16)18(23)21-15(11-25-19(21)24)9-14-7-5-4-6-8-14/h4-8,13,15-17,22H,9-12H2,1-3H3/t13?,15-,16+,17?/m1/s1
InChIKeyPWHGRPDWKOWFEO-YTWPKEEVSA-N
MW377.44 g/mol
LogP2.12
Rot. Bonds6

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

(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 67148891) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID67148891
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO6/c1-13(17(22)10-16-12-26-20(2,3)27-16)18(23)21-15(11-25-19(21)24)9-14-7-5-4-6-8-14/h4-8,13,15-17,22H,9-12H2,1-3H3/t13?,15-,16+,17?/m1/s1
InChIKeyPWHGRPDWKOWFEO-YTWPKEEVSA-N
XLogP2.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (CID 67148891) is (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is CC(C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PWHGRPDWKOWFEO-YTWPKEEVSA-N. The full InChI is InChI=1S/C20H27NO6/c1-13(17(22)10-16-12-26-20(2,3)27-16)18(23)21-15(11-25-19(21)24)9-14-7-5-4-6-8-14/h4-8,13,15-17,22H,9-12H2,1-3H3/t13?,15-,16+,17?/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 377.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67148891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).