cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C15H24N2O9 — CID 66548386

IUPACcyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(C1CC1)N1CC2CC(C1)N2.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H14N2O.C6H10O8/c12-9(6-1-2-6)11-4-7-3-8(5-11)10-7;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h6-8,10H,1-5H2;1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2+,3+,4-
InChIKeyGZMPOTLCQLALKK-OPDGLEOBSA-N
MW376.36 g/mol
LogP-3.43
Rot. Bonds6

About cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 66548386) has the molecular formula C15H24N2O9 and a molecular weight of 376.36 g/mol. Its IUPAC name is cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namecyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID66548386
Molecular FormulaC15H24N2O9
Molecular Weight376.36 g/mol
Exact Mass376.15
IUPAC Namecyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(C1CC1)N1CC2CC(C1)N2.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H14N2O.C6H10O8/c12-9(6-1-2-6)11-4-7-3-8(5-11)10-7;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h6-8,10H,1-5H2;1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2+,3+,4-
InChIKeyGZMPOTLCQLALKK-OPDGLEOBSA-N
XLogP-3.43
TPSA187.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 5-3.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 66548386) is cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is O=C(C1CC1)N1CC2CC(C1)N2.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is GZMPOTLCQLALKK-OPDGLEOBSA-N. The full InChI is InChI=1S/C9H14N2O.C6H10O8/c12-9(6-1-2-6)11-4-7-3-8(5-11)10-7;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h6-8,10H,1-5H2;1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2+,3+,4-.
What are the key properties of cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 376.36 g/mol, XLogP of -3.43, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 66548386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).