(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione

C18H21N3O3 — CID 134363386

IUPAC(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
SMILESC=CCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C18H21N3O3/c1-2-8-19-10-14-9-15-11-20(16(14)17(19)22)18(23)21(15)24-12-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2/t14-,15+,16-/m0/s1
InChIKeyBUGMLHINDVQKLW-XHSDSOJGSA-N
MW327.38 g/mol
LogP1.64
Rot. Bonds5

About (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione

(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione (PubChem CID 134363386) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione.

Molecular Properties

Compound Name(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
PubChem CID134363386
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
SMILESC=CCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C18H21N3O3/c1-2-8-19-10-14-9-15-11-20(16(14)17(19)22)18(23)21(15)24-12-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2/t14-,15+,16-/m0/s1
InChIKeyBUGMLHINDVQKLW-XHSDSOJGSA-N
XLogP1.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,7R,9R)-10-phenylmethoxy-1,4,10-triazatricyclo[7.2.1.02,7]dodecane-3,11-dione
CID 134363411
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CID 123345462
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 134383495
(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile;iodoform;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
CID 159126531
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
(3S,4R)-3,4-dimethyl-1-phenylmethoxyazetidin-2-one
CID 10104396
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 140627312
ethane;methyl formate;6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144936982

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The IUPAC name of (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione (CID 134363386) is (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione.
What is the SMILES notation for (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The canonical SMILES for (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione is C=CCN1C[C@@H]2C[C@@H]3CN(C(=O)N3OCc3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
The InChIKey is BUGMLHINDVQKLW-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-8-19-10-14-9-15-11-20(16(14)17(19)22)18(23)21(15)24-12-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2/t14-,15+,16-/m0/s1.
What are the key properties of (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione?
(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione has a molecular weight of 327.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione is sourced from PubChem (CID 134363386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).