tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate

C26H34N2O3 — CID 177451833

IUPACtert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1CC=O
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-17-10-15-23(24(28)16-18-29)27(19-21-11-6-4-7-12-21)20-22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,10,15-17,19-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyVHAFNFBRWIJXSK-BJKOFHAPSA-N
MW422.57 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate

tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 177451833) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
PubChem CID177451833
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1CC=O
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-17-10-15-23(24(28)16-18-29)27(19-21-11-6-4-7-12-21)20-22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,10,15-17,19-20H2,1-3H3/t23-,24+/m0/s1
InChIKeyVHAFNFBRWIJXSK-BJKOFHAPSA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate
CID 102133776
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 177451833) is tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1CC=O.
What is the InChIKey of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is VHAFNFBRWIJXSK-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-17-10-15-23(24(28)16-18-29)27(19-21-11-6-4-7-12-21)20-22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,10,15-17,19-20H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 177451833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).