[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate

C29H33N5O2 — CID 25192679

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(n2nnc3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33N5O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-36-29(35)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)30-31-34/h2-15,23,26H,16-22H2,1H3/t23-/m0/s1
InChIKeyLKPUHDRJQZTBLU-QHCPKHFHSA-N
MW483.62 g/mol
LogP5.30
Rot. Bonds8

About [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate (PubChem CID 25192679) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
PubChem CID25192679
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(n2nnc3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33N5O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-36-29(35)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)30-31-34/h2-15,23,26H,16-22H2,1H3/t23-/m0/s1
InChIKeyLKPUHDRJQZTBLU-QHCPKHFHSA-N
XLogP5.30
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate (CID 25192679) is [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(n2nnc3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate?
The InChIKey is LKPUHDRJQZTBLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-36-29(35)32-18-16-26(17-19-32)34-28-15-9-8-14-27(28)30-31-34/h2-15,23,26H,16-22H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).