[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium

C19H30N3O5+ — CID 4918764

IUPAC[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium
SMILESCCOC(=O)N1CC(O)C([NH2+]C(C)Cc2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C19H29N3O5/c1-4-26-18(24)21-12-16(17(23)13-22(21)19(25)27-5-2)20-14(3)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,23H,4-5,11-13H2,1-3H3/p+1
InChIKeyBRHHHATVXVJFPB-UHFFFAOYSA-O
MW380.47 g/mol
LogP0.76
Rot. Bonds6

About [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium

[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium (PubChem CID 4918764) has the molecular formula C19H30N3O5+ and a molecular weight of 380.47 g/mol. Its IUPAC name is [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium.

Molecular Properties

Compound Name[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium
PubChem CID4918764
Molecular FormulaC19H30N3O5+
Molecular Weight380.47 g/mol
Exact Mass380.22
IUPAC Name[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium
SMILESCCOC(=O)N1CC(O)C([NH2+]C(C)Cc2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C19H29N3O5/c1-4-26-18(24)21-12-16(17(23)13-22(21)19(25)27-5-2)20-14(3)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,23H,4-5,11-13H2,1-3H3/p+1
InChIKeyBRHHHATVXVJFPB-UHFFFAOYSA-O
XLogP0.76
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (4R,5R)-4-hydroxy-5-[[(2S)-1-phenylpropan-2-yl]amino]diazinane-1,2-dicarboxylate
CID 7680623
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium?
The IUPAC name of [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium (CID 4918764) is [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium.
What is the SMILES notation for [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium?
The canonical SMILES for [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium is CCOC(=O)N1CC(O)C([NH2+]C(C)Cc2ccccc2)CN1C(=O)OCC.
What is the InChIKey of [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium?
The InChIKey is BRHHHATVXVJFPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O5/c1-4-26-18(24)21-12-16(17(23)13-22(21)19(25)27-5-2)20-14(3)11-15-9-7-6-8-10-15/h6-10,14,16-17,20,23H,4-5,11-13H2,1-3H3/p+1.
What are the key properties of [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium?
[1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium has a molecular weight of 380.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(ethoxycarbonyl)-5-hydroxydiazinan-4-yl]-(1-phenylpropan-2-yl)azanium is sourced from PubChem (CID 4918764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).