methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate

C16H25NO6 — CID 45258409

IUPACmethyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@]1(CCCO)O[C@@]21C
InChIInChI=1S/C16H25NO6/c1-13(2,3)11-17-10(19)16(7-6-8-18)14(4,23-16)15(17,9-22-11)12(20)21-5/h11,18H,6-9H2,1-5H3/t11-,14-,15+,16+/m0/s1
InChIKeyOAUZCALFEHXXFQ-DANNLKNASA-N
MW327.38 g/mol
LogP0.44
Rot. Bonds4

About methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate

methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (PubChem CID 45258409) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
PubChem CID45258409
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Namemethyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@]1(CCCO)O[C@@]21C
InChIInChI=1S/C16H25NO6/c1-13(2,3)11-17-10(19)16(7-6-8-18)14(4,23-16)15(17,9-22-11)12(20)21-5/h11,18H,6-9H2,1-5H3/t11-,14-,15+,16+/m0/s1
InChIKeyOAUZCALFEHXXFQ-DANNLKNASA-N
XLogP0.44
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 46703134
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 58500159
methyl (1R,2R,4R,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 88259128
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (1R,2R,4R,7S)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 143887220
methyl (1R,2R,4R,7R)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 143887247
ethanol;methyl (1R,2R,7R)-7-butyl-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 143887266
methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
CID 147510023
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate (CID 45258409) is methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@]1(CCCO)O[C@@]21C.
What is the InChIKey of methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
The InChIKey is OAUZCALFEHXXFQ-DANNLKNASA-N. The full InChI is InChI=1S/C16H25NO6/c1-13(2,3)11-17-10(19)16(7-6-8-18)14(4,23-16)15(17,9-22-11)12(20)21-5/h11,18H,6-9H2,1-5H3/t11-,14-,15+,16+/m0/s1.
What are the key properties of methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate?
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate is sourced from PubChem (CID 45258409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).