methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate

C22H24BrN3O4 — CID 52909656

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O4/c1-30-21(28)19(15-9-11-17(23)12-10-15)25-20(27)16-6-5-13-26(14-16)22(29)24-18-7-3-2-4-8-18/h2-4,7-12,16,19H,5-6,13-14H2,1H3,(H,24,29)(H,25,27)/t16-,19-/m0/s1
InChIKeyKNACNLUXVYEGAF-LPHOPBHVSA-N
MW474.36 g/mol
LogP3.72
Rot. Bonds5

About methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate

methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate (PubChem CID 52909656) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
PubChem CID52909656
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O4/c1-30-21(28)19(15-9-11-17(23)12-10-15)25-20(27)16-6-5-13-26(14-16)22(29)24-18-7-3-2-4-8-18/h2-4,7-12,16,19H,5-6,13-14H2,1H3,(H,24,29)(H,25,27)/t16-,19-/m0/s1
InChIKeyKNACNLUXVYEGAF-LPHOPBHVSA-N
XLogP3.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
3-N-(2-aminophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 119422273
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 51646299
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743
(3S)-3-N-(4-ethoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate (CID 52909656) is methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate?
The InChIKey is KNACNLUXVYEGAF-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H24BrN3O4/c1-30-21(28)19(15-9-11-17(23)12-10-15)25-20(27)16-6-5-13-26(14-16)22(29)24-18-7-3-2-4-8-18/h2-4,7-12,16,19H,5-6,13-14H2,1H3,(H,24,29)(H,25,27)/t16-,19-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate has a molecular weight of 474.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 52909656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).