tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

C24H33N3O2 — CID 166107663

IUPACtert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)(CN)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H33N3O2/c1-23(2,3)29-22(28)27-14-8-13-24(26,17-25)21(27)16-18-9-7-12-20(15-18)19-10-5-4-6-11-19/h4-7,9-12,15,21H,8,13-14,16-17,25-26H2,1-3H3
InChIKeyQFVFLQYLFSOQPE-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 166107663) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
PubChem CID166107663
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Nametert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)(CN)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H33N3O2/c1-23(2,3)29-22(28)27-14-8-13-24(26,17-25)21(27)16-18-9-7-12-20(15-18)19-10-5-4-6-11-19/h4-7,9-12,15,21H,8,13-14,16-17,25-26H2,1-3H3
InChIKeyQFVFLQYLFSOQPE-UHFFFAOYSA-N
XLogP3.95
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 166107476
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[(1S)-1-amino-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 58067181
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid
CID 70286673
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2R)-2-(aminomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 99794930
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (CID 166107663) is tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)(CN)C1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is QFVFLQYLFSOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-23(2,3)29-22(28)27-14-8-13-24(26,17-25)21(27)16-18-9-7-12-20(15-18)19-10-5-4-6-11-19/h4-7,9-12,15,21H,8,13-14,16-17,25-26H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 395.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166107663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).