tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate

C20H27F2NO4 — CID 157379722

IUPACtert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1cc(F)c(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H27F2NO4/c1-12(24)23-7-6-15(13(11-23)8-18(25)27-20(2,3)4)19-16(21)9-14(26-5)10-17(19)22/h9-10,13,15H,6-8,11H2,1-5H3/t13-,15?/m1/s1
InChIKeyAVVKAJCNCUCQII-AFYYWNPRSA-N
MW383.44 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate (PubChem CID 157379722) has the molecular formula C20H27F2NO4 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
PubChem CID157379722
Molecular FormulaC20H27F2NO4
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Nametert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1cc(F)c(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H27F2NO4/c1-12(24)23-7-6-15(13(11-23)8-18(25)27-20(2,3)4)19-16(21)9-14(26-5)10-17(19)22/h9-10,13,15H,6-8,11H2,1-5H3/t13-,15?/m1/s1
InChIKeyAVVKAJCNCUCQII-AFYYWNPRSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate
CID 157347586
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
1-[4-amino-3-(3-fluoro-4-methoxyphenyl)piperidin-1-yl]ethanone
CID 82625034
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156743224
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 147137011
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate (CID 157379722) is tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate is COc1cc(F)c(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate?
The InChIKey is AVVKAJCNCUCQII-AFYYWNPRSA-N. The full InChI is InChI=1S/C20H27F2NO4/c1-12(24)23-7-6-15(13(11-23)8-18(25)27-20(2,3)4)19-16(21)9-14(26-5)10-17(19)22/h9-10,13,15H,6-8,11H2,1-5H3/t13-,15?/m1/s1.
What are the key properties of tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate has a molecular weight of 383.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate is sourced from PubChem (CID 157379722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).