benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

C25H33N3O4 — CID 155090457

IUPACbenzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1N)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)28(17-20-11-7-8-12-22(20)26)21-13-15-27(16-14-21)23(29)31-18-19-9-5-4-6-10-19/h4-12,21H,13-18,26H2,1-3H3
InChIKeyKHCJBTVBJYERLH-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.81
Rot. Bonds5

About benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate

benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (PubChem CID 155090457) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
PubChem CID155090457
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namebenzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1N)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)28(17-20-11-7-8-12-22(20)26)21-13-15-27(16-14-21)23(29)31-18-19-9-5-4-6-10-19/h4-12,21H,13-18,26H2,1-3H3
InChIKeyKHCJBTVBJYERLH-UHFFFAOYSA-N
XLogP4.81
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
benzyl 4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 157021734
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate (CID 155090457) is benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N(Cc1ccccc1N)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is KHCJBTVBJYERLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)28(17-20-11-7-8-12-22(20)26)21-13-15-27(16-14-21)23(29)31-18-19-9-5-4-6-10-19/h4-12,21H,13-18,26H2,1-3H3.
What are the key properties of benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate?
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).