tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate

C25H37N3O5 — CID 90675703

IUPACtert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(CN2C(=O)COC(C)[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H37N3O5/c1-17-8-10-19(11-9-17)15-28-21(29)16-32-18(2)22(28)23(30)27-12-6-7-20(14-27)13-26-24(31)33-25(3,4)5/h8-11,18,20,22H,6-7,12-16H2,1-5H3,(H,26,31)/t18?,20-,22-/m0/s1
InChIKeyZOEDTPUJXMAFAX-KAOUJKNGSA-N
MW459.59 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675703) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675703
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(CN2C(=O)COC(C)[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H37N3O5/c1-17-8-10-19(11-9-17)15-28-21(29)16-32-18(2)22(28)23(30)27-12-6-7-20(14-27)13-26-24(31)33-25(3,4)5/h8-11,18,20,22H,6-7,12-16H2,1-5H3,(H,26,31)/t18?,20-,22-/m0/s1
InChIKeyZOEDTPUJXMAFAX-KAOUJKNGSA-N
XLogP2.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675703) is tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate is Cc1ccc(CN2C(=O)COC(C)[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is ZOEDTPUJXMAFAX-KAOUJKNGSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-17-8-10-19(11-9-17)15-28-21(29)16-32-18(2)22(28)23(30)27-12-6-7-20(14-27)13-26-24(31)33-25(3,4)5/h8-11,18,20,22H,6-7,12-16H2,1-5H3,(H,26,31)/t18?,20-,22-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).