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

C18H24N4O5 — CID 10571560

IUPACmethyl 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
SMILESCOC(=O)C(Cc1ccccc1)NC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C18H24N4O5/c1-18(2)26-15-14(21-22-19)13(25-17(15)27-18)10-20-12(16(23)24-3)9-11-7-5-4-6-8-11/h4-8,12-15,17,20H,9-10H2,1-3H3/t12?,13-,14+,15-,17-/m1/s1
InChIKeyUKBIFBVNVMRKNH-MKFYTORXSA-N
MW376.41 g/mol
LogP1.92
Rot. Bonds7

About 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

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 (PubChem CID 10571560) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10571560
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Namemethyl 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
SMILESCOC(=O)C(Cc1ccccc1)NC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C18H24N4O5/c1-18(2)26-15-14(21-22-19)13(25-17(15)27-18)10-20-12(16(23)24-3)9-11-7-5-4-6-8-11/h4-8,12-15,17,20H,9-10H2,1-3H3/t12?,13-,14+,15-,17-/m1/s1
InChIKeyUKBIFBVNVMRKNH-MKFYTORXSA-N
XLogP1.92
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.92
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 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 with MolForge

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Related Compounds

1-[(3aR,5S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 71166969
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate
CID 71480058
[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate
CID 24888973
benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158289848
(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 160766996
(2S)-3-phenyl-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]propanoic acid
CID 15967200
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 10571560) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cc1ccccc1)NC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-].
What is the InChIKey of 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?
The InChIKey is UKBIFBVNVMRKNH-MKFYTORXSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-18(2)26-15-14(21-22-19)13(25-17(15)27-18)10-20-12(16(23)24-3)9-11-7-5-4-6-8-11/h4-8,12-15,17,20H,9-10H2,1-3H3/t12?,13-,14+,15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 376.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10571560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).