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

C20H29NO4 — CID 161142498

IUPACtert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-14(22)21-11-10-18(15-6-8-17(24-5)9-7-15)16(13-21)12-19(23)25-20(2,3)4/h6-9,16,18H,10-13H2,1-5H3/t16-,18?/m1/s1
InChIKeyBALHZHIEZIYZAI-PYUWXLGESA-N
MW347.46 g/mol
LogP3.38
Rot. Bonds4

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

tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate (PubChem CID 161142498) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
PubChem CID161142498
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-14(22)21-11-10-18(15-6-8-17(24-5)9-7-15)16(13-21)12-19(23)25-20(2,3)4/h6-9,16,18H,10-13H2,1-5H3/t16-,18?/m1/s1
InChIKeyBALHZHIEZIYZAI-PYUWXLGESA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
CID 157379722
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
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 158785560
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 157133673
tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
CID 162196869
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride
CID 160720234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate (CID 161142498) is tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate is COc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate?
The InChIKey is BALHZHIEZIYZAI-PYUWXLGESA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(22)21-11-10-18(15-6-8-17(24-5)9-7-15)16(13-21)12-19(23)25-20(2,3)4/h6-9,16,18H,10-13H2,1-5H3/t16-,18?/m1/s1.
What are the key properties of tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate has a molecular weight of 347.46 g/mol, XLogP of 3.38, 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-(4-methoxyphenyl)piperidin-3-yl]acetate is sourced from PubChem (CID 161142498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).