tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate

C19H31N3O4S — CID 66842956

IUPACtert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCS/C(=C(/C#N)C(=O)OC(C)(C)C)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N3O4S/c1-18(2,3)25-16(23)14(11-20)15(27-7)22-10-8-9-13(12-22)21-17(24)26-19(4,5)6/h13H,8-10,12H2,1-7H3,(H,21,24)/b15-14-/t13-/m1/s1
InChIKeyIVCPDTNLEQLFJF-FARYLTDUSA-N
MW397.54 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate

tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate (PubChem CID 66842956) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate
PubChem CID66842956
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Nametert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCS/C(=C(/C#N)C(=O)OC(C)(C)C)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N3O4S/c1-18(2,3)25-16(23)14(11-20)15(27-7)22-10-8-9-13(12-22)21-17(24)26-19(4,5)6/h13H,8-10,12H2,1-7H3,(H,21,24)/b15-14-/t13-/m1/s1
InChIKeyIVCPDTNLEQLFJF-FARYLTDUSA-N
XLogP3.42
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
CID 66925793
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
CID 66883397
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-oxopropanoate
CID 174735969
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate (CID 66842956) is tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate is CS/C(=C(/C#N)C(=O)OC(C)(C)C)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate?
The InChIKey is IVCPDTNLEQLFJF-FARYLTDUSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-18(2,3)25-16(23)14(11-20)15(27-7)22-10-8-9-13(12-22)21-17(24)26-19(4,5)6/h13H,8-10,12H2,1-7H3,(H,21,24)/b15-14-/t13-/m1/s1.
What are the key properties of tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate?
tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate has a molecular weight of 397.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-cyano-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 66842956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).