4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate

C19H27NO4 — CID 167316030

IUPAC4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)9-10-17(22)24-19(11-13-20-14-12-19)15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3
InChIKeyICZQGNUKFPOJHJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.93
Rot. Bonds5

About 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate

4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate (PubChem CID 167316030) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
PubChem CID167316030
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)9-10-17(22)24-19(11-13-20-14-12-19)15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3
InChIKeyICZQGNUKFPOJHJ-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987
(4-phenylpiperidin-4-yl) 2-(4-methylsulfonylphenyl)acetate
CID 167316272
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
CID 167315272
(4-phenylpiperidin-4-yl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 167314637

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate (CID 167316030) is 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate is CC(C)(C)OC(=O)CCC(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate?
The InChIKey is ICZQGNUKFPOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)23-16(21)9-10-17(22)24-19(11-13-20-14-12-19)15-7-5-4-6-8-15/h4-8,20H,9-14H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate?
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate has a molecular weight of 333.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate is sourced from PubChem (CID 167316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).