tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate

C26H37N3O6 — CID 118294893

IUPACtert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)ccc1C(=O)CC#N
InChIInChI=1S/C26H37N3O6/c1-25(2,3)34-23(31)28-14-11-18(12-15-28)17-29(24(32)35-26(4,5)6)19-8-9-20(21(30)10-13-27)22(16-19)33-7/h8-9,16,18H,10-12,14-15,17H2,1-7H3
InChIKeyFHSMYEZTVQOBGS-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 118294893) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID118294893
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)ccc1C(=O)CC#N
InChIInChI=1S/C26H37N3O6/c1-25(2,3)34-23(31)28-14-11-18(12-15-28)17-29(24(32)35-26(4,5)6)19-8-9-20(21(30)10-13-27)22(16-19)33-7/h8-9,16,18H,10-12,14-15,17H2,1-7H3
InChIKeyFHSMYEZTVQOBGS-UHFFFAOYSA-N
XLogP5.18
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
CID 118294821
tert-butyl 4-[4-(2-cyanoacetyl)-3-methoxyphenyl]-4-fluoropiperidine-1-carboxylate
CID 118294812
tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
CID 123778325
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 121301860
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
CID 162369960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate (CID 118294893) is tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate is COc1cc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)ccc1C(=O)CC#N.
What is the InChIKey of tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is FHSMYEZTVQOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-25(2,3)34-23(31)28-14-11-18(12-15-28)17-29(24(32)35-26(4,5)6)19-8-9-20(21(30)10-13-27)22(16-19)33-7/h8-9,16,18H,10-12,14-15,17H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118294893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).