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

C24H35N3O5 — CID 90675708

IUPACtert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35N3O5/c1-17-21(27(20(28)16-31-17)15-18-9-6-5-7-10-18)22(29)26-12-8-11-19(14-26)13-25-23(30)32-24(2,3)4/h5-7,9-10,17,19,21H,8,11-16H2,1-4H3,(H,25,30)/t17?,19-,21+/m1/s1
InChIKeySLVOMIAPZSSUTQ-FMVHKLRBSA-N
MW445.56 g/mol
LogP2.57
Rot. Bonds5

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

tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675708) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675708
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35N3O5/c1-17-21(27(20(28)16-31-17)15-18-9-6-5-7-10-18)22(29)26-12-8-11-19(14-26)13-25-23(30)32-24(2,3)4/h5-7,9-10,17,19,21H,8,11-16H2,1-4H3,(H,25,30)/t17?,19-,21+/m1/s1
InChIKeySLVOMIAPZSSUTQ-FMVHKLRBSA-N
XLogP2.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675708) is tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate is CC1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is SLVOMIAPZSSUTQ-FMVHKLRBSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-17-21(27(20(28)16-31-17)15-18-9-6-5-7-10-18)22(29)26-12-8-11-19(14-26)13-25-23(30)32-24(2,3)4/h5-7,9-10,17,19,21H,8,11-16H2,1-4H3,(H,25,30)/t17?,19-,21+/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).