methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate

C18H24N4O6 — CID 134838069

IUPACmethyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
SMILESCOC(=O)NC[C@@H](N=[N+]=[N-])C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H24N4O6/c1-18(2)27-15-14(25-10-11-7-5-4-6-8-11)13(26-16(15)28-18)12(21-22-19)9-20-17(23)24-3/h4-8,12-16H,9-10H2,1-3H3,(H,20,23)/t12-,13?,14+,15-,16-/m1/s1
InChIKeyKEJMQVQRHWJUKI-FHNRHNHASA-N
MW392.41 g/mol
LogP2.48
Rot. Bonds7

About methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate

methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate (PubChem CID 134838069) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
PubChem CID134838069
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
SMILESCOC(=O)NC[C@@H](N=[N+]=[N-])C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H24N4O6/c1-18(2)27-15-14(25-10-11-7-5-4-6-8-11)13(26-16(15)28-18)12(21-22-19)9-20-17(23)24-3/h4-8,12-16H,9-10H2,1-3H3,(H,20,23)/t12-,13?,14+,15-,16-/m1/s1
InChIKeyKEJMQVQRHWJUKI-FHNRHNHASA-N
XLogP2.48
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate with MolForge

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Related Compounds

benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
methyl 2-[[(3aR,6aR)-6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 392877
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
methyl N-[(2R,4aR,6S,7S,8S,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]carbamate
CID 11291471
methyl N-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 44472210
benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
CID 53247850
(2S)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-aminoacetonitrile
CID 60171894
benzyl (1S,2R,6R,8S,9S)-9-azido-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 66553538
benzyl N-[(3S,3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate
CID 101748108
[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate
CID 134878489
benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
CID 134970665
tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 135033526

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate?
The IUPAC name of methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate (CID 134838069) is methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate.
What is the SMILES notation for methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate?
The canonical SMILES for methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate is COC(=O)NC[C@@H](N=[N+]=[N-])C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate?
The InChIKey is KEJMQVQRHWJUKI-FHNRHNHASA-N. The full InChI is InChI=1S/C18H24N4O6/c1-18(2)27-15-14(25-10-11-7-5-4-6-8-11)13(26-16(15)28-18)12(21-22-19)9-20-17(23)24-3/h4-8,12-16H,9-10H2,1-3H3,(H,20,23)/t12-,13?,14+,15-,16-/m1/s1.
What are the key properties of methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate?
methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate has a molecular weight of 392.41 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate is sourced from PubChem (CID 134838069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).