tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate

C35H52N2O4 — CID 102133776

IUPACtert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate
SMILESCOC(=O)CCCCCCCCC[C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O4/c1-35(2,3)41-34(39)37-26-18-24-31(32(37)23-16-8-6-5-7-9-17-25-33(38)40-4)36(27-29-19-12-10-13-20-29)28-30-21-14-11-15-22-30/h10-15,19-22,31-32H,5-9,16-18,23-28H2,1-4H3/t31-,32+/m0/s1
InChIKeyIPFKOYUKNZGWME-AJQTZOPKSA-N
MW564.81 g/mol
LogP8.14
Rot. Bonds15

About tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate

tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate (PubChem CID 102133776) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate
PubChem CID102133776
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Nametert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate
SMILESCOC(=O)CCCCCCCCC[C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O4/c1-35(2,3)41-34(39)37-26-18-24-31(32(37)23-16-8-6-5-7-9-17-25-33(38)40-4)36(27-29-19-12-10-13-20-29)28-30-21-14-11-15-22-30/h10-15,19-22,31-32H,5-9,16-18,23-28H2,1-4H3/t31-,32+/m0/s1
InChIKeyIPFKOYUKNZGWME-AJQTZOPKSA-N
XLogP8.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 177451833
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate (CID 102133776) is tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate is COC(=O)CCCCCCCCC[C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate?
The InChIKey is IPFKOYUKNZGWME-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-35(2,3)41-34(39)37-26-18-24-31(32(37)23-16-8-6-5-7-9-17-25-33(38)40-4)36(27-29-19-12-10-13-20-29)28-30-21-14-11-15-22-30/h10-15,19-22,31-32H,5-9,16-18,23-28H2,1-4H3/t31-,32+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate?
tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate has a molecular weight of 564.81 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(dibenzylamino)-2-(10-methoxy-10-oxodecyl)piperidine-1-carboxylate is sourced from PubChem (CID 102133776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).