tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate

C22H33N3O3 — CID 174362992

IUPACtert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCN(c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCC(=O)NC1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-10-16(11-13-25)17-6-5-7-18(14-17)24(4)19-8-9-20(26)23-15-19/h5-7,14,16,19H,8-13,15H2,1-4H3,(H,23,26)
InChIKeyYGVRQQUAYOFLIC-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 174362992) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID174362992
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCN(c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCC(=O)NC1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-10-16(11-13-25)17-6-5-7-18(14-17)24(4)19-8-9-20(26)23-15-19/h5-7,14,16,19H,8-13,15H2,1-4H3,(H,23,26)
InChIKeyYGVRQQUAYOFLIC-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
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tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
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4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
CID 22049236
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
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tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate (CID 174362992) is tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate is CN(c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCC(=O)NC1.
What is the InChIKey of tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is YGVRQQUAYOFLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-10-16(11-13-25)17-6-5-7-18(14-17)24(4)19-8-9-20(26)23-15-19/h5-7,14,16,19H,8-13,15H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 174362992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).