ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate

C19H24N4O8 — CID 173467653

IUPACethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
SMILESCCOC(=O)N1CN(C2CC(O)C(CO)O2)C(=O)NC1=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O8/c1-2-29-19(28)23-11-22(15-8-13(25)14(9-24)31-15)17(26)20-16(23)21-18(27)30-10-12-6-4-3-5-7-12/h3-7,13-15,24-25H,2,8-11H2,1H3,(H,20,21,26,27)
InChIKeyYHANATHSUCJOTA-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.59
Rot. Bonds5

About ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate

ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate (PubChem CID 173467653) has the molecular formula C19H24N4O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
PubChem CID173467653
Molecular FormulaC19H24N4O8
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Nameethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
SMILESCCOC(=O)N1CN(C2CC(O)C(CO)O2)C(=O)NC1=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O8/c1-2-29-19(28)23-11-22(15-8-13(25)14(9-24)31-15)17(26)20-16(23)21-18(27)30-10-12-6-4-3-5-7-12/h3-7,13-15,24-25H,2,8-11H2,1H3,(H,20,21,26,27)
InChIKeyYHANATHSUCJOTA-UHFFFAOYSA-N
XLogP0.59
TPSA150.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
6-amino-3-(5-ethyl-4-methyloxolan-2-yl)-1,4-dihydro-1,3,5-triazin-2-one;benzyl carbonochloridate;benzyl 5-(5-ethyl-4-methyloxolan-2-yl)-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate;benzyl N-[5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1,4-dihydro-1,3,5-triazin-2-yl]carbamate;N,N-diethylethanamine;methanol;nonyl carbonochloridate;nonyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-4-oxo-1,3,5-triazinane-1-carboxylate;nonyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
CID 159690941
(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
CID 101137511
benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate
CID 90976262
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67912016
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
CID 100986214
sodium;6-amino-3-[(2R)-5-ethyl-4-methyloxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;6-amino-3-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one;methanol;methanolate
CID 158552302

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate?
The IUPAC name of ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate (CID 173467653) is ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate?
The canonical SMILES for ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate is CCOC(=O)N1CN(C2CC(O)C(CO)O2)C(=O)NC1=NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate?
The InChIKey is YHANATHSUCJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8/c1-2-29-19(28)23-11-22(15-8-13(25)14(9-24)31-15)17(26)20-16(23)21-18(27)30-10-12-6-4-3-5-7-12/h3-7,13-15,24-25H,2,8-11H2,1H3,(H,20,21,26,27).
What are the key properties of ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate?
ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate is sourced from PubChem (CID 173467653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).