(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid

C22H37NO6 — CID 57172373

IUPAC(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H]2OCC[C@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C22H37NO6/c1-21(2,3)29-20(26)23-16(13-14-9-7-6-8-10-14)18(28-22(23,4)5)17-15(19(24)25)11-12-27-17/h14-18H,6-13H2,1-5H3,(H,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyLDIMBFKNOGNAKP-XMTFNYHQSA-N
MW411.54 g/mol
LogP4.19
Rot. Bonds4

About (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid

(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid (PubChem CID 57172373) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid
PubChem CID57172373
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H]2OCC[C@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C22H37NO6/c1-21(2,3)29-20(26)23-16(13-14-9-7-6-8-10-14)18(28-22(23,4)5)17-15(19(24)25)11-12-27-17/h14-18H,6-13H2,1-5H3,(H,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyLDIMBFKNOGNAKP-XMTFNYHQSA-N
XLogP4.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid (CID 57172373) is (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H]2OCC[C@H]2C(=O)O)OC1(C)C.
What is the InChIKey of (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid?
The InChIKey is LDIMBFKNOGNAKP-XMTFNYHQSA-N. The full InChI is InChI=1S/C22H37NO6/c1-21(2,3)29-20(26)23-16(13-14-9-7-6-8-10-14)18(28-22(23,4)5)17-15(19(24)25)11-12-27-17/h14-18H,6-13H2,1-5H3,(H,24,25)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid?
(2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 57172373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).