[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate

C24H44N2O5 — CID 170313082

IUPAC[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
SMILESC[C@H](O)CCC1CCN(C(=O)O[C@@H](C)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N2O5/c1-18(27)6-8-20-10-14-25(15-11-20)22(28)30-19(2)7-9-21-12-16-26(17-13-21)23(29)31-24(3,4)5/h18-21,27H,6-17H2,1-5H3/t18-,19-/m0/s1
InChIKeyMDVDQUJJPSXSIT-OALUTQOASA-N
MW440.63 g/mol
LogP4.81
Rot. Bonds7

About [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate

[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 170313082) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
PubChem CID170313082
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Name[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
SMILESC[C@H](O)CCC1CCN(C(=O)O[C@@H](C)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H44N2O5/c1-18(27)6-8-20-10-14-25(15-11-20)22(28)30-19(2)7-9-21-12-16-26(17-13-21)23(29)31-24(3,4)5/h18-21,27H,6-17H2,1-5H3/t18-,19-/m0/s1
InChIKeyMDVDQUJJPSXSIT-OALUTQOASA-N
XLogP4.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate (CID 170313082) is [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate is C[C@H](O)CCC1CCN(C(=O)O[C@@H](C)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is MDVDQUJJPSXSIT-OALUTQOASA-N. The full InChI is InChI=1S/C24H44N2O5/c1-18(27)6-8-20-10-14-25(15-11-20)22(28)30-19(2)7-9-21-12-16-26(17-13-21)23(29)31-24(3,4)5/h18-21,27H,6-17H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate?
[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 440.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 170313082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).