(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine

C17H21NO — CID 125034200

IUPAC(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine
SMILESC[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@H]3C=CC[C@@H]32)N1C
InChIInChI=1S/C17H21NO/c1-11-16(12-7-4-3-5-8-12)19-17(18(11)2)15-13-9-6-10-14(13)15/h3-9,11,13-17H,10H2,1-2H3/t11-,13+,14+,15-,16-,17-/m1/s1
InChIKeyHSWZMPCTRIOUIG-GHCOJBOBSA-N
MW255.36 g/mol
LogP3.23
Rot. Bonds2

About (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine

(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine (PubChem CID 125034200) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine
PubChem CID125034200
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine
SMILESC[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@H]3C=CC[C@@H]32)N1C
InChIInChI=1S/C17H21NO/c1-11-16(12-7-4-3-5-8-12)19-17(18(11)2)15-13-9-6-10-14(13)15/h3-9,11,13-17H,10H2,1-2H3/t11-,13+,14+,15-,16-,17-/m1/s1
InChIKeyHSWZMPCTRIOUIG-GHCOJBOBSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine with MolForge

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Related Compounds

(2-methylcyclopent-3-en-1-yl)benzene
CID 85085291
2-[(2R,4R,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
CID 932898
2-[(4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]ethanol
CID 102331412
(2S,4S,5S)-2-(2-bromophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 57282444
4-(3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl)-N,N-dimethylaniline
CID 74028862
4-[4-[(2S,4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenyl]morpholine
CID 125027394
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R,3S,5R,6S)-3,4-dimethyl-2-phenyl-5,6-bis[(E)-2-phenylethenyl]morpholine
CID 11349970
(2S,4S,5R)-2-(1H-imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 100919390
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
CID 102419291
(2S)-1,2-dimethyl-6-phenylpiperazine
CID 82403795

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine?
The IUPAC name of (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine (CID 125034200) is (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine.
What is the SMILES notation for (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine?
The canonical SMILES for (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine is C[C@@H]1[C@H](c2ccccc2)O[C@H]([C@@H]2[C@H]3C=CC[C@@H]32)N1C.
What is the InChIKey of (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine?
The InChIKey is HSWZMPCTRIOUIG-GHCOJBOBSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-16(12-7-4-3-5-8-12)19-17(18(11)2)15-13-9-6-10-14(13)15/h3-9,11,13-17H,10H2,1-2H3/t11-,13+,14+,15-,16-,17-/m1/s1.
What are the key properties of (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine?
(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine has a molecular weight of 255.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine is sourced from PubChem (CID 125034200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).