tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate

C23H31N3O5 — CID 54563874

IUPACtert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
SMILESCC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O5/c1-5-19(25-21(28)17-8-6-16(14-24)7-9-17)22(29)26-12-10-18(11-13-26)30-15-20(27)31-23(2,3)4/h6-9,18-19H,5,10-13,15H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyZSMCPOGOPXJMTM-IBGZPJMESA-N
MW429.52 g/mol
LogP2.42
Rot. Bonds7

About tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate (PubChem CID 54563874) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
PubChem CID54563874
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
SMILESCC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O5/c1-5-19(25-21(28)17-8-6-16(14-24)7-9-17)22(29)26-12-10-18(11-13-26)30-15-20(27)31-23(2,3)4/h6-9,18-19H,5,10-13,15H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyZSMCPOGOPXJMTM-IBGZPJMESA-N
XLogP2.42
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate with MolForge

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Related Compounds

tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
CID 54508823
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]oxyacetate
CID 18335648
4-[3-methyl-4-oxo-4-[4-(1-oxobutan-2-yloxy)piperidin-1-yl]butanoyl]benzonitrile
CID 57097460
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate (CID 54563874) is tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate is CC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is ZSMCPOGOPXJMTM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-19(25-21(28)17-8-6-16(14-24)7-9-17)22(29)26-12-10-18(11-13-26)30-15-20(27)31-23(2,3)4/h6-9,18-19H,5,10-13,15H2,1-4H3,(H,25,28)/t19-/m0/s1.
What are the key properties of tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 429.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 54563874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).