tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C31H56N4O7 — CID 158207563

IUPACtert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.C[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O3.C11H19NO4/c1-15-9-8-10-16(2)22(15)14-12-21-18(24)17-11-6-7-13-23(17)19(25)26-20(3,4)5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h15-17H,6-14H2,1-5H3,(H,21,24);8H,4-7H2,1-3H3,(H,13,14)/t15-,16+,17-;8-/m00/s1
InChIKeyGBRHGIXRFGMYLJ-PGBFPORESA-N
MW596.81 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 158207563) has the molecular formula C31H56N4O7 and a molecular weight of 596.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID158207563
Molecular FormulaC31H56N4O7
Molecular Weight596.81 g/mol
Exact Mass596.41
IUPAC Nametert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.C[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O3.C11H19NO4/c1-15-9-8-10-16(2)22(15)14-12-21-18(24)17-11-6-7-13-23(17)19(25)26-20(3,4)5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h15-17H,6-14H2,1-5H3,(H,21,24);8H,4-7H2,1-3H3,(H,13,14)/t15-,16+,17-;8-/m00/s1
InChIKeyGBRHGIXRFGMYLJ-PGBFPORESA-N
XLogP5.02
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 158207563) is tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.C[C@@H]1CCC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is GBRHGIXRFGMYLJ-PGBFPORESA-N. The full InChI is InChI=1S/C20H37N3O3.C11H19NO4/c1-15-9-8-10-16(2)22(15)14-12-21-18(24)17-11-6-7-13-23(17)19(25)26-20(3,4)5;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h15-17H,6-14H2,1-5H3,(H,21,24);8H,4-7H2,1-3H3,(H,13,14)/t15-,16+,17-;8-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 596.81 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylcarbamoyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 158207563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).