(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol

C19H27NO4 — CID 124626893

IUPAC(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol
SMILESCOc1cc(OC)cc([C@H](O)CN[C@@H]2[C@H]3CCO[C@H]3C23CCC3)c1
InChIInChI=1S/C19H27NO4/c1-22-13-8-12(9-14(10-13)23-2)16(21)11-20-17-15-4-7-24-18(15)19(17)5-3-6-19/h8-10,15-18,20-21H,3-7,11H2,1-2H3/t15-,16-,17-,18-/m1/s1
InChIKeyRVNRSWSZUMSKDS-BRSBDYLESA-N
MW333.43 g/mol
LogP2.28
Rot. Bonds6

About (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol

(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol (PubChem CID 124626893) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol
PubChem CID124626893
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol
SMILESCOc1cc(OC)cc([C@H](O)CN[C@@H]2[C@H]3CCO[C@H]3C23CCC3)c1
InChIInChI=1S/C19H27NO4/c1-22-13-8-12(9-14(10-13)23-2)16(21)11-20-17-15-4-7-24-18(15)19(17)5-3-6-19/h8-10,15-18,20-21H,3-7,11H2,1-2H3/t15-,16-,17-,18-/m1/s1
InChIKeyRVNRSWSZUMSKDS-BRSBDYLESA-N
XLogP2.28
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol with MolForge

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Related Compounds

N-(2-methylpropyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115776651
2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)ethanol
CID 110922411
4-methoxy-N-[2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]ethyl]benzamide
CID 124626976
(3S)-N-(4-methoxyphenyl)-3-[[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
CID 124845627
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109492721
2-(2-bicyclo[2.2.1]heptanylamino)-1-(3,5-dimethoxyphenyl)ethanol
CID 75440752
(1R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 98855938
(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 98855935
1-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 157085885
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109380484
N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol?
The IUPAC name of (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol (CID 124626893) is (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol?
The canonical SMILES for (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol is COc1cc(OC)cc([C@H](O)CN[C@@H]2[C@H]3CCO[C@H]3C23CCC3)c1.
What is the InChIKey of (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol?
The InChIKey is RVNRSWSZUMSKDS-BRSBDYLESA-N. The full InChI is InChI=1S/C19H27NO4/c1-22-13-8-12(9-14(10-13)23-2)16(21)11-20-17-15-4-7-24-18(15)19(17)5-3-6-19/h8-10,15-18,20-21H,3-7,11H2,1-2H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol?
(1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol has a molecular weight of 333.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethoxyphenyl)-2-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethanol is sourced from PubChem (CID 124626893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).