ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate

C12H14N2O7 — CID 46878899

IUPACethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)[C@@H]1[C@H](O2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H14N2O7/c1-2-19-10(18)5-3-13-12-14(9(5)17)7-8(16)6(4-15)20-11(7)21-12/h3,6-8,11,15-16H,2,4H2,1H3/t6-,7+,8-,11+/m1/s1
InChIKeyYHOOGWWQRHAUTC-UVMAFCGOSA-N
MW298.25 g/mol
LogP-1.57
Rot. Bonds3

About ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate

ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate (PubChem CID 46878899) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate
PubChem CID46878899
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Nameethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)[C@@H]1[C@H](O2)O[C@H](CO)[C@H]1O
InChIInChI=1S/C12H14N2O7/c1-2-19-10(18)5-3-13-12-14(9(5)17)7-8(16)6(4-15)20-11(7)21-12/h3,6-8,11,15-16H,2,4H2,1H3/t6-,7+,8-,11+/m1/s1
InChIKeyYHOOGWWQRHAUTC-UVMAFCGOSA-N
XLogP-1.57
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 102427718
ethyl 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]selenophene-3-carboxylate
CID 10711820
ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 67463674
ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate
CID 102475621
ethyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidine-5-carboxylate
CID 161434445
ethyl (9Z)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 136813205
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 154247854
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate
CID 102427727
ethyl 8-[(dimethylamino)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 121384978
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate?
The IUPAC name of ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate (CID 46878899) is ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate is CCOC(=O)c1cnc2n(c1=O)[C@@H]1[C@H](O2)O[C@H](CO)[C@H]1O.
What is the InChIKey of ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate?
The InChIKey is YHOOGWWQRHAUTC-UVMAFCGOSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-2-19-10(18)5-3-13-12-14(9(5)17)7-8(16)6(4-15)20-11(7)21-12/h3,6-8,11,15-16H,2,4H2,1H3/t6-,7+,8-,11+/m1/s1.
What are the key properties of ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate?
ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate has a molecular weight of 298.25 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R,6S)-3-hydroxy-4-(hydroxymethyl)-12-oxo-5,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,10-diene-11-carboxylate is sourced from PubChem (CID 46878899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).