dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate

C22H24N2O9 — CID 121424484

IUPACdimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@H]2COC[C@H]2NC(=O)OCc2ccccc2)c(C(=O)OC)c(OC)c1=O
InChIInChI=1S/C22H24N2O9/c1-29-19-17(21(27)31-3)24(9-14(18(19)25)20(26)30-2)16-12-32-11-15(16)23-22(28)33-10-13-7-5-4-6-8-13/h4-9,15-16H,10-12H2,1-3H3,(H,23,28)/t15-,16+/m1/s1
InChIKeyMCOMVZQCXSJELX-CVEARBPZSA-N
MW460.44 g/mol
LogP1.30
Rot. Bonds7

About dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate

dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate (PubChem CID 121424484) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
PubChem CID121424484
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Namedimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@H]2COC[C@H]2NC(=O)OCc2ccccc2)c(C(=O)OC)c(OC)c1=O
InChIInChI=1S/C22H24N2O9/c1-29-19-17(21(27)31-3)24(9-14(18(19)25)20(26)30-2)16-12-32-11-15(16)23-22(28)33-10-13-7-5-4-6-8-13/h4-9,15-16H,10-12H2,1-3H3,(H,23,28)/t15-,16+/m1/s1
InChIKeyMCOMVZQCXSJELX-CVEARBPZSA-N
XLogP1.30
TPSA131.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate with MolForge

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Related Compounds

5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate
CID 129065867
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
(3S,4R)-4-aminooxolan-3-ol;bis(carbon dioxide);bis((2R,6S)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide);methyl (2R,6S)-10-methoxy-7-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxylate;methyl 5-methoxy-6-methyl-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-3-carboxylate;methyl 5-methoxy-6-methyl-4-oxopyran-3-carboxylate;bis((3R,4S)-4-methyloxolan-3-amine);(3S,4R)-4-methyloxolan-3-ol;(2,4,6-trifluorophenyl)methanamine
CID 159092359
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
CID 104701494

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate (CID 121424484) is dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate is COC(=O)c1cn([C@H]2COC[C@H]2NC(=O)OCc2ccccc2)c(C(=O)OC)c(OC)c1=O.
What is the InChIKey of dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate?
The InChIKey is MCOMVZQCXSJELX-CVEARBPZSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-29-19-17(21(27)31-3)24(9-14(18(19)25)20(26)30-2)16-12-32-11-15(16)23-22(28)33-10-13-7-5-4-6-8-13/h4-9,15-16H,10-12H2,1-3H3,(H,23,28)/t15-,16+/m1/s1.
What are the key properties of dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate?
dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate has a molecular weight of 460.44 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate is sourced from PubChem (CID 121424484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).