(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]

C15H19NO4 — CID 10016345

IUPAC(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]
SMILESc1ccc(CN2O[C@@H]3C[C@H]2COCC32COCO2)cc1
InChIInChI=1S/C15H19NO4/c1-2-4-12(5-3-1)7-16-13-6-14(20-16)15(9-17-8-13)10-18-11-19-15/h1-5,13-14H,6-11H2/t13-,14+,15?/m0/s1
InChIKeyBVGHWZCESBUHIX-SNTRVMSOSA-N
MW277.32 g/mol
LogP1.33
Rot. Bonds2

About (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]

(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane] (PubChem CID 10016345) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane].

Molecular Properties

Compound Name(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]
PubChem CID10016345
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]
SMILESc1ccc(CN2O[C@@H]3C[C@H]2COCC32COCO2)cc1
InChIInChI=1S/C15H19NO4/c1-2-4-12(5-3-1)7-16-13-6-14(20-16)15(9-17-8-13)10-18-11-19-15/h1-5,13-14H,6-11H2/t13-,14+,15?/m0/s1
InChIKeyBVGHWZCESBUHIX-SNTRVMSOSA-N
XLogP1.33
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102033887
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
CID 376318
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
CID 16220740
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454935

Frequently Asked Questions

What is the IUPAC name of (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]?
The IUPAC name of (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane] (CID 10016345) is (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane].
What is the SMILES notation for (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]?
The canonical SMILES for (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane] is c1ccc(CN2O[C@@H]3C[C@H]2COCC32COCO2)cc1.
What is the InChIKey of (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]?
The InChIKey is BVGHWZCESBUHIX-SNTRVMSOSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-4-12(5-3-1)7-16-13-6-14(20-16)15(9-17-8-13)10-18-11-19-15/h1-5,13-14H,6-11H2/t13-,14+,15?/m0/s1.
What are the key properties of (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]?
(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane] has a molecular weight of 277.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane] is sourced from PubChem (CID 10016345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).