benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

C21H28N4O5 — CID 163263295

IUPACbenzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESCC1(C)O[C@@H]2[C@@H](N=[N+]=[N-])CN(C(=O)CCCCC(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H28N4O5/c1-21(2)29-17-13-25(12-16(23-24-22)20(17)30-21)18(26)10-6-7-11-19(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-17,20H,6-7,10-14H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyGTPTVWNIIYWPSW-ABSDTBQOSA-N
MW416.48 g/mol
LogP3.33
Rot. Bonds8

About benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (PubChem CID 163263295) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
PubChem CID163263295
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Namebenzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESCC1(C)O[C@@H]2[C@@H](N=[N+]=[N-])CN(C(=O)CCCCC(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H28N4O5/c1-21(2)29-17-13-25(12-16(23-24-22)20(17)30-21)18(26)10-6-7-11-19(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-17,20H,6-7,10-14H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyGTPTVWNIIYWPSW-ABSDTBQOSA-N
XLogP3.33
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate with MolForge

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Related Compounds

benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263326
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
methyl 6-[(2S,3S,4S,5S,6S)-3-azido-5,6-dihydroxy-2-methyl-4-phenylmethoxyoxan-2-yl]hexanoate
CID 139486396
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl 12-oxotridecanoate
CID 21035822
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The IUPAC name of benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (CID 163263295) is benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is CC1(C)O[C@@H]2[C@@H](N=[N+]=[N-])CN(C(=O)CCCCC(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The InChIKey is GTPTVWNIIYWPSW-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2)29-17-13-25(12-16(23-24-22)20(17)30-21)18(26)10-6-7-11-19(27)28-14-15-8-4-3-5-9-15/h3-5,8-9,16-17,20H,6-7,10-14H2,1-2H3/t16-,17-,20+/m0/s1.
What are the key properties of benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate has a molecular weight of 416.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is sourced from PubChem (CID 163263295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).