(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

C27H43NO2Sn — CID 15470883

IUPAC(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=CCN1C(=O)[C@H]2O[C@H](c3ccccc3)[C@H](C[Sn](CCCC)(CCCC)CCCC)[C@H]21
InChIInChI=1S/C15H16NO2.3C4H9.Sn/c1-3-9-16-12-10(2)13(18-14(12)15(16)17)11-7-5-4-6-8-11;3*1-3-4-2;/h3-8,10,12-14H,1-2,9H2;3*1,3-4H2,2H3;/t10-,12-,13+,14+;;;;/m1..../s1
InChIKeyGZGQCWPLCRQETG-NZSJHCMVSA-N
MW532.36 g/mol
LogP6.99
Rot. Bonds14

About (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 15470883) has the molecular formula C27H43NO2Sn and a molecular weight of 532.36 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID15470883
Molecular FormulaC27H43NO2Sn
Molecular Weight532.36 g/mol
Exact Mass533.23
IUPAC Name(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=CCN1C(=O)[C@H]2O[C@H](c3ccccc3)[C@H](C[Sn](CCCC)(CCCC)CCCC)[C@H]21
InChIInChI=1S/C15H16NO2.3C4H9.Sn/c1-3-9-16-12-10(2)13(18-14(12)15(16)17)11-7-5-4-6-8-11;3*1-3-4-2;/h3-8,10,12-14H,1-2,9H2;3*1,3-4H2,2H3;/t10-,12-,13+,14+;;;;/m1..../s1
InChIKeyGZGQCWPLCRQETG-NZSJHCMVSA-N
XLogP6.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methoxy-N-methyl-2-phenylacetamide
CID 75500738
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 101166701
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166702
(3R,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 101166703
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 101166706
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-methylpropyl)-3-phenylmethoxyazetidin-2-one
CID 101166707
(3S,4R)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 101166708
(2S,3S,5R)-6-ethylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836589
2-[(2S,3S)-3-methoxy-2-(2-methyl-3-phenyloxiran-2-yl)-4-oxoazetidin-1-yl]-2-methylpropanenitrile
CID 134867352
(3S,4S)-1-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-4-pentyl-3-phenylmethoxyazetidin-2-one
CID 134919656

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one (CID 15470883) is (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is C=CCN1C(=O)[C@H]2O[C@H](c3ccccc3)[C@H](C[Sn](CCCC)(CCCC)CCCC)[C@H]21.
What is the InChIKey of (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is GZGQCWPLCRQETG-NZSJHCMVSA-N. The full InChI is InChI=1S/C15H16NO2.3C4H9.Sn/c1-3-9-16-12-10(2)13(18-14(12)15(16)17)11-7-5-4-6-8-11;3*1-3-4-2;/h3-8,10,12-14H,1-2,9H2;3*1,3-4H2,2H3;/t10-,12-,13+,14+;;;;/m1..../s1.
What are the key properties of (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one?
(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 532.36 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 15470883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).