methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate

C18H26FNO3 — CID 178162750

IUPACmethyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN[C@H](c2cc(C(C)C)cc(F)c2OC)C1
InChIInChI=1S/C18H26FNO3/c1-11(2)13-9-14(18(23-4)15(19)10-13)16-7-12(5-6-20-16)8-17(21)22-3/h9-12,16,20H,5-8H2,1-4H3/t12-,16-/m0/s1
InChIKeyGZCBNTLCQACWBP-LRDDRELGSA-N
MW323.41 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate

methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate (PubChem CID 178162750) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate
PubChem CID178162750
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Namemethyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN[C@H](c2cc(C(C)C)cc(F)c2OC)C1
InChIInChI=1S/C18H26FNO3/c1-11(2)13-9-14(18(23-4)15(19)10-13)16-7-12(5-6-20-16)8-17(21)22-3/h9-12,16,20H,5-8H2,1-4H3/t12-,16-/m0/s1
InChIKeyGZCBNTLCQACWBP-LRDDRELGSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate with MolForge

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Related Compounds

4-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidine
CID 117382003
4-[(3-fluoro-2-methoxy-5-propan-2-ylphenyl)methyl]piperidine
CID 117418071
ethane;methyl 2-[2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569533
2-[2-(4-chloro-2-fluorophenyl)piperidin-4-yl]acetic acid
CID 174656841
(2S)-2-(3,5-difluoro-2-methoxyphenyl)pyrrolidine
CID 66518820
2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117353320
methyl 2-(2-fluorophenyl)piperidine-4-carboxylate
CID 105498960
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
CID 137378003
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
2-[2-(4-fluorophenyl)piperidin-4-yl]acetic acid
CID 174645024
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117426174
2-(3,5-difluoro-4-methoxyphenyl)pyrrolidine
CID 77131566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate (CID 178162750) is methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate is COC(=O)C[C@H]1CCN[C@H](c2cc(C(C)C)cc(F)c2OC)C1.
What is the InChIKey of methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate?
The InChIKey is GZCBNTLCQACWBP-LRDDRELGSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-11(2)13-9-14(18(23-4)15(19)10-13)16-7-12(5-6-20-16)8-17(21)22-3/h9-12,16,20H,5-8H2,1-4H3/t12-,16-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate?
methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate has a molecular weight of 323.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidin-4-yl]acetate is sourced from PubChem (CID 178162750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).