tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate

C28H39ClN2O3S — CID 18381496

IUPACtert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(Sc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CCNCC1
InChIInChI=1S/C28H39ClN2O3S/c1-26(2,3)34-25(33)28(6-8-30-9-7-28)35-21-4-5-23(29)22(13-21)24(32)31-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,30H,6-12,14-17H2,1-3H3,(H,31,32)
InChIKeyWFBQBABOPRTZOU-UHFFFAOYSA-N
MW519.15 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate

tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate (PubChem CID 18381496) has the molecular formula C28H39ClN2O3S and a molecular weight of 519.15 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate
PubChem CID18381496
Molecular FormulaC28H39ClN2O3S
Molecular Weight519.15 g/mol
Exact Mass518.24
IUPAC Nametert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(Sc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CCNCC1
InChIInChI=1S/C28H39ClN2O3S/c1-26(2,3)34-25(33)28(6-8-30-9-7-28)35-21-4-5-23(29)22(13-21)24(32)31-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,30H,6-12,14-17H2,1-3H3,(H,31,32)
InChIKeyWFBQBABOPRTZOU-UHFFFAOYSA-N
XLogP5.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.15
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate (CID 18381496) is tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(Sc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CCNCC1.
What is the InChIKey of tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate?
The InChIKey is WFBQBABOPRTZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O3S/c1-26(2,3)34-25(33)28(6-8-30-9-7-28)35-21-4-5-23(29)22(13-21)24(32)31-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,30H,6-12,14-17H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate?
tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate has a molecular weight of 519.15 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate is sourced from PubChem (CID 18381496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).