acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C15H25N3O4 — CID 154913437

IUPACacetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCC(=O)O.CN(C)[C@@H]1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N2C1
InChIInChI=1S/C13H21N3O2.C2H4O2/c1-14(2)9-7-11-13(18)15-6-4-3-5-10(15)12(17)16(11)8-9;1-2(3)4/h9-11H,3-8H2,1-2H3;1H3,(H,3,4)/t9-,10+,11+;/m1./s1
InChIKeyHXPBEOWMFCQUES-FHGSKDHASA-N
MW311.38 g/mol
LogP0.00
Rot. Bonds1

About acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione

acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 154913437) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Nameacetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID154913437
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nameacetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCC(=O)O.CN(C)[C@@H]1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N2C1
InChIInChI=1S/C13H21N3O2.C2H4O2/c1-14(2)9-7-11-13(18)15-6-4-3-5-10(15)12(17)16(11)8-9;1-2(3)4/h9-11H,3-8H2,1-2H3;1H3,(H,3,4)/t9-,10+,11+;/m1./s1
InChIKeyHXPBEOWMFCQUES-FHGSKDHASA-N
XLogP0.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
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CID 56854334
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
2-cyclopropyl-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932884
1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690671
2-cyclopropyl-3-propan-2-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932805
2-(3-methylcyclobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 113467515
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
2,8-dioxo-N-propan-2-yl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 73134644
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
2-ethyl-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
CID 139702649
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857726

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 154913437) is acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione is CC(=O)O.CN(C)[C@@H]1C[C@H]2C(=O)N3CCCC[C@H]3C(=O)N2C1.
What is the InChIKey of acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is HXPBEOWMFCQUES-FHGSKDHASA-N. The full InChI is InChI=1S/C13H21N3O2.C2H4O2/c1-14(2)9-7-11-13(18)15-6-4-3-5-10(15)12(17)16(11)8-9;1-2(3)4/h9-11H,3-8H2,1-2H3;1H3,(H,3,4)/t9-,10+,11+;/m1./s1.
What are the key properties of acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 311.38 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S,5R,9S)-5-(dimethylamino)-1,7-diazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 154913437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).