dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate

C18H31NO7 — CID 59039535

IUPACdimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H31NO7/c1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-/m1/s1
InChIKeyAOJKPYLIHYDCTP-XJFOESAGSA-N
MW373.45 g/mol
LogP2.05
Rot. Bonds6

About dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate

dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate (PubChem CID 59039535) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
PubChem CID59039535
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namedimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H31NO7/c1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-/m1/s1
InChIKeyAOJKPYLIHYDCTP-XJFOESAGSA-N
XLogP2.05
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate (CID 59039535) is dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O1.
What is the InChIKey of dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
The InChIKey is AOJKPYLIHYDCTP-XJFOESAGSA-N. The full InChI is InChI=1S/C18H31NO7/c1-10(2)8-12(19-17(22)26-18(3,4)5)14-11(15(20)23-6)9-13(25-14)16(21)24-7/h10-14H,8-9H2,1-7H3,(H,19,22)/t11-,12+,13-,14-/m1/s1.
What are the key properties of dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate?
dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R,5R)-5-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate is sourced from PubChem (CID 59039535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).