(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid

C16H18N4O6 — CID 72702228

IUPAC(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@](N=[N+]=[N-])(C(=O)NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H18N4O6/c1-15(2)25-11-13(26-15)24-10(12(21)22)16(11,19-20-17)14(23)18-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3,(H,18,23)(H,21,22)/t10-,11+,13-,16+/m1/s1
InChIKeyANDXBDZARMCMTO-WNCDQNTKSA-N
MW362.34 g/mol
LogP1.31
Rot. Bonds5

About (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid

(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid (PubChem CID 72702228) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
PubChem CID72702228
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H](C(=O)O)[C@@](N=[N+]=[N-])(C(=O)NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H18N4O6/c1-15(2)25-11-13(26-15)24-10(12(21)22)16(11,19-20-17)14(23)18-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3,(H,18,23)(H,21,22)/t10-,11+,13-,16+/m1/s1
InChIKeyANDXBDZARMCMTO-WNCDQNTKSA-N
XLogP1.31
TPSA142.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(3aR,5R,6R)-6-(benzylamino)-5-ethyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 174151379
[(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] benzoate
CID 46196055
(1R,2S,6R,8S)-N-benzyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxamide
CID 15953261
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
methyl 2-[[(3aR,5R,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-3-phenylpropanoate
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tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?
The IUPAC name of (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid (CID 72702228) is (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?
The canonical SMILES for (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid is CC1(C)O[C@H]2O[C@H](C(=O)O)[C@@](N=[N+]=[N-])(C(=O)NCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?
The InChIKey is ANDXBDZARMCMTO-WNCDQNTKSA-N. The full InChI is InChI=1S/C16H18N4O6/c1-15(2)25-11-13(26-15)24-10(12(21)22)16(11,19-20-17)14(23)18-8-9-6-4-3-5-7-9/h3-7,10-11,13H,8H2,1-2H3,(H,18,23)(H,21,22)/t10-,11+,13-,16+/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid?
(3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-6-azido-6-(benzylcarbamoyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylic acid is sourced from PubChem (CID 72702228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).