methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate

C21H32FNO3 — CID 153407459

IUPACmethyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC[C@@]1(O)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C21H32FNO3/c1-15(2)20-18-8-7-17(22)14-16(18)9-10-21(20,25)11-13-23(3)12-5-6-19(24)26-4/h7-8,14-15,20,25H,5-6,9-13H2,1-4H3/t20-,21-/m0/s1
InChIKeyLQGMHEJLEQRYOV-SFTDATJTSA-N
MW365.49 g/mol
LogP3.52
Rot. Bonds8

About methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate

methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate (PubChem CID 153407459) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate
PubChem CID153407459
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Namemethyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC[C@@]1(O)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C21H32FNO3/c1-15(2)20-18-8-7-17(22)14-16(18)9-10-21(20,25)11-13-23(3)12-5-6-19(24)26-4/h7-8,14-15,20,25H,5-6,9-13H2,1-4H3/t20-,21-/m0/s1
InChIKeyLQGMHEJLEQRYOV-SFTDATJTSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate?
The IUPAC name of methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate (CID 153407459) is methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate is COC(=O)CCCN(C)CC[C@@]1(O)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate?
The InChIKey is LQGMHEJLEQRYOV-SFTDATJTSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-15(2)20-18-8-7-17(22)14-16(18)9-10-21(20,25)11-13-23(3)12-5-6-19(24)26-4/h7-8,14-15,20,25H,5-6,9-13H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate?
methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate has a molecular weight of 365.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butanoate is sourced from PubChem (CID 153407459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).