methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C13H17NO5 — CID 142634073

IUPACmethyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(C(C)=NO)=CC[C@H]12
InChIInChI=1S/C13H17NO5/c1-7(14-16)8-4-5-9-10(12(15)17-2)6-19-13(18-3)11(8)9/h4,6,9,11,13,16H,5H2,1-3H3/t9-,11-,13-/m1/s1
InChIKeyHADKYBYTQMBUJI-IRUJWGPZSA-N
MW267.28 g/mol
LogP1.46
Rot. Bonds3

About methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 142634073) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID142634073
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](OC)[C@@H]2C(C(C)=NO)=CC[C@H]12
InChIInChI=1S/C13H17NO5/c1-7(14-16)8-4-5-9-10(12(15)17-2)6-19-13(18-3)11(8)9/h4,6,9,11,13,16H,5H2,1-3H3/t9-,11-,13-/m1/s1
InChIKeyHADKYBYTQMBUJI-IRUJWGPZSA-N
XLogP1.46
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 54535510
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1R,4aS,7aS)-7-[[(2,6-dichlorobenzoyl)amino]methyl]-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71678165
methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71678336
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 46177359
(1S,4aS,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
CID 163040534
methyl 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652359
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652280
methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652347
methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550015
methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 142634069

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 142634073) is methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](OC)[C@@H]2C(C(C)=NO)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is HADKYBYTQMBUJI-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(14-16)8-4-5-9-10(12(15)17-2)6-19-13(18-3)11(8)9/h4,6,9,11,13,16H,5H2,1-3H3/t9-,11-,13-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 142634073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).