CID 159075373

C57H95BN4NaO17W3 — CID 159075373

IUPAC—
SMILESC=CCC1C(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CC[C@@H]1[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.CO.[B].[H-].[Na+].[W].[W].[W]
InChIInChI=1S/3C14H23NO4.C14H21NO4.CH4O.B.Na.3W.H/c4*1-6-7-10-11(17)8-15(12(10)9(2)16)13(18)19-14(3,4)5;1-2;;;;;;/h3*6,10-12,17H,1,7-8H2,2-5H3;6,10,12H,1,7-8H2,2-5H3;2H,1H3;;;;;;/q;;;;;;+1;;;;-1/t2*10?,11?,12-;10-,11-,12-;10?,12-;;;;;;;/m1111......./s1
InChIKeyIAVDXSXYSCWHHH-WPAWPBOCSA-N
MW1693.72 g/mol
LogP3.54
Rot. Bonds12

About CID 159075373

CID 159075373 (PubChem CID 159075373) has the molecular formula C57H95BN4NaO17W3 and a molecular weight of 1693.72 g/mol.

Molecular Properties

Compound NameCID 159075373
PubChem CID159075373
Molecular FormulaC57H95BN4NaO17W3
Molecular Weight1693.72 g/mol
Exact Mass1693.52
IUPAC Name—
SMILESC=CCC1C(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CC[C@@H]1[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.CO.[B].[H-].[Na+].[W].[W].[W]
InChIInChI=1S/3C14H23NO4.C14H21NO4.CH4O.B.Na.3W.H/c4*1-6-7-10-11(17)8-15(12(10)9(2)16)13(18)19-14(3,4)5;1-2;;;;;;/h3*6,10-12,17H,1,7-8H2,2-5H3;6,10,12H,1,7-8H2,2-5H3;2H,1H3;;;;;;/q;;;;;;+1;;;;-1/t2*10?,11?,12-;10-,11-,12-;10?,12-;;;;;;;/m1111......./s1
InChIKeyIAVDXSXYSCWHHH-WPAWPBOCSA-N
XLogP3.54
TPSA284.43 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001693.72
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 158214018
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid
CID 129072485
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (3S,6S)-6-(2-methylpropyl)-2-oxo-3-prop-2-enylmorpholine-4-carboxylate
CID 67789885
tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479041
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965

Frequently Asked Questions

What is the IUPAC name of CID 159075373?
The IUPAC name of CID 159075373 (CID 159075373) is not available.
What is the SMILES notation for CID 159075373?
The canonical SMILES for CID 159075373 is C=CCC1C(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.C=CC[C@@H]1[C@H](O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.CO.[B].[H-].[Na+].[W].[W].[W].
What is the InChIKey of CID 159075373?
The InChIKey is IAVDXSXYSCWHHH-WPAWPBOCSA-N. The full InChI is InChI=1S/3C14H23NO4.C14H21NO4.CH4O.B.Na.3W.H/c4*1-6-7-10-11(17)8-15(12(10)9(2)16)13(18)19-14(3,4)5;1-2;;;;;;/h3*6,10-12,17H,1,7-8H2,2-5H3;6,10,12H,1,7-8H2,2-5H3;2H,1H3;;;;;;/q;;;;;;+1;;;;-1/t2*10?,11?,12-;10-,11-,12-;10?,12-;;;;;;;/m1111......./s1.
What are the key properties of CID 159075373?
CID 159075373 has a molecular weight of 1693.72 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159075373 is sourced from PubChem (CID 159075373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).