[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate

C18H29NO7 — CID 101163987

IUPAC[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](O)[C@H]([C@@H]2[C@@H](OC(C)(C)C)CCN2C(C)=O)C(=O)O1
InChIInChI=1S/C18H29NO7/c1-10(20)19-7-6-14(26-18(3,4)5)16(19)15-13(22)8-12(25-17(15)23)9-24-11(2)21/h12-16,22H,6-9H2,1-5H3/t12-,13-,14-,15+,16-/m0/s1
InChIKeyGLDFCIYTQMXDLB-GVRJEKJASA-N
MW371.43 g/mol
LogP0.65
Rot. Bonds4

About [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate

[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate (PubChem CID 101163987) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
PubChem CID101163987
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](O)[C@H]([C@@H]2[C@@H](OC(C)(C)C)CCN2C(C)=O)C(=O)O1
InChIInChI=1S/C18H29NO7/c1-10(20)19-7-6-14(26-18(3,4)5)16(19)15-13(22)8-12(25-17(15)23)9-24-11(2)21/h12-16,22H,6-9H2,1-5H3/t12-,13-,14-,15+,16-/m0/s1
InChIKeyGLDFCIYTQMXDLB-GVRJEKJASA-N
XLogP0.65
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-methoxycarbonyl-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848267
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848269
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848287
methyl (5S)-2-acetyl-3-(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 59531306
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1,5-dihydroxy-2-methoxycarbonylpentyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399398
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R,2R)-1,5-dihydroxy-2-methoxycarbonylpentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399399
tert-butyl (4R)-4-(cyclohexylmethyl)-5-(1,5-dihydroxy-2-methoxycarbonylpentyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399402
methyl (1S,3R,5S,8S)-2-acetyl-8,9,10-trihydroxy-3,7-bis(hydroxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 70841835
(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 145284299
methyl (1S,2S,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 11348479
[(2S,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 23244703
[(2R,4R,5R)-5-[(2S,3S,4S)-1-acetyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate
CID 23244704

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate (CID 101163987) is [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](O)[C@H]([C@@H]2[C@@H](OC(C)(C)C)CCN2C(C)=O)C(=O)O1.
What is the InChIKey of [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
The InChIKey is GLDFCIYTQMXDLB-GVRJEKJASA-N. The full InChI is InChI=1S/C18H29NO7/c1-10(20)19-7-6-14(26-18(3,4)5)16(19)15-13(22)8-12(25-17(15)23)9-24-11(2)21/h12-16,22H,6-9H2,1-5H3/t12-,13-,14-,15+,16-/m0/s1.
What are the key properties of [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate?
[(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate has a molecular weight of 371.43 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-5-[(2R,3S)-1-acetyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-4-hydroxy-6-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 101163987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).