tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate

C26H33N3O4 — CID 86592938

IUPACtert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H33N3O4/c1-5-20-10-11-21(16-27)29(20)24(30)17-28-19-8-14-23(15-9-19)32-22-12-6-18(7-13-22)25(31)33-26(2,3)4/h1,6-7,12-13,19-21,23,28H,8-11,14-15,17H2,2-4H3/t19?,20-,21-,23?/m0/s1
InChIKeyBGIWLHZOBDUNIO-AZXFEVOCSA-N
MW451.57 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate

tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate (PubChem CID 86592938) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate
PubChem CID86592938
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C26H33N3O4/c1-5-20-10-11-21(16-27)29(20)24(30)17-28-19-8-14-23(15-9-19)32-22-12-6-18(7-13-22)25(31)33-26(2,3)4/h1,6-7,12-13,19-21,23,28H,8-11,14-15,17H2,2-4H3/t19?,20-,21-,23?/m0/s1
InChIKeyBGIWLHZOBDUNIO-AZXFEVOCSA-N
XLogP3.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[4-[(5-chloro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87716274
(2S,5S)-5-ethynyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11488827
(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10094257
(2S,5R)-5-ethenyl-1-[2-[[4-[3-pyridin-4-yl-4-(trifluoromethyl)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69457042
2-(cyclopentylamino)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114520577
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
(2S,5R)-1-[2-[[1-(4-cyanobenzoyl)-4-methylpiperidin-4-yl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 24858198
(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
CID 11568242
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
CID 177123138
(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 87715977
2-(cyclopropylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate?
The IUPAC name of tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate (CID 86592938) is tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate?
The InChIKey is BGIWLHZOBDUNIO-AZXFEVOCSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-20-10-11-21(16-27)29(20)24(30)17-28-19-8-14-23(15-9-19)32-22-12-6-18(7-13-22)25(31)33-26(2,3)4/h1,6-7,12-13,19-21,23,28H,8-11,14-15,17H2,2-4H3/t19?,20-,21-,23?/m0/s1.
What are the key properties of tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate?
tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate has a molecular weight of 451.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 86592938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).