tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate

C20H31ClN2O2 — CID 163241449

IUPACtert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate
SMILESCC1(C)CCN(c2c(Cl)cccc2NCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN2O2/c1-19(2,3)25-17(24)9-12-22-16-8-6-7-15(21)18(16)23-13-10-20(4,5)11-14-23/h6-8,22H,9-14H2,1-5H3
InChIKeyPXHADUKZBCVHNO-UHFFFAOYSA-N
MW366.93 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate

tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate (PubChem CID 163241449) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate
PubChem CID163241449
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate
SMILESCC1(C)CCN(c2c(Cl)cccc2NCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN2O2/c1-19(2,3)25-17(24)9-12-22-16-8-6-7-15(21)18(16)23-13-10-20(4,5)11-14-23/h6-8,22H,9-14H2,1-5H3
InChIKeyPXHADUKZBCVHNO-UHFFFAOYSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.93
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate (CID 163241449) is tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate is CC1(C)CCN(c2c(Cl)cccc2NCCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate?
The InChIKey is PXHADUKZBCVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c1-19(2,3)25-17(24)9-12-22-16-8-6-7-15(21)18(16)23-13-10-20(4,5)11-14-23/h6-8,22H,9-14H2,1-5H3.
What are the key properties of tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate?
tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate has a molecular weight of 366.93 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-2-(4,4-dimethylpiperidin-1-yl)anilino]propanoate is sourced from PubChem (CID 163241449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).