tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate

C24H46N2O5 — CID 123507294

IUPACtert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(COC(C)(C)C)COC(C)(C)C)C1=O
InChIInChI=1S/C24H46N2O5/c1-17(2)19(21(28)31-24(9,10)11)26-14-12-13-18(20(26)27)25(15-29-22(3,4)5)16-30-23(6,7)8/h17-19H,12-16H2,1-11H3/t18-,19+/m1/s1
InChIKeyJNCITVKPVSQNFG-MOPGFXCFSA-N
MW442.64 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate

tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate (PubChem CID 123507294) has the molecular formula C24H46N2O5 and a molecular weight of 442.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
PubChem CID123507294
Molecular FormulaC24H46N2O5
Molecular Weight442.64 g/mol
Exact Mass442.34
IUPAC Nametert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(COC(C)(C)C)COC(C)(C)C)C1=O
InChIInChI=1S/C24H46N2O5/c1-17(2)19(21(28)31-24(9,10)11)26-14-12-13-18(20(26)27)25(15-29-22(3,4)5)16-30-23(6,7)8/h17-19H,12-16H2,1-11H3/t18-,19+/m1/s1
InChIKeyJNCITVKPVSQNFG-MOPGFXCFSA-N
XLogP4.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate (CID 123507294) is tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H](N(COC(C)(C)C)COC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
The InChIKey is JNCITVKPVSQNFG-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H46N2O5/c1-17(2)19(21(28)31-24(9,10)11)26-14-12-13-18(20(26)27)25(15-29-22(3,4)5)16-30-23(6,7)8/h17-19H,12-16H2,1-11H3/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate?
tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate has a molecular weight of 442.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 123507294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).