tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C25H34N4O4 — CID 118100780

IUPACtert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C25H34N4O4/c1-16-26-23(33-28-16)18-10-12-19(13-11-18)27-22(30)21-20(17-8-6-5-7-9-17)14-15-29(21)24(31)32-25(2,3)4/h10-13,17,20-21H,5-9,14-15H2,1-4H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyHAABIAUIJQBXMB-SFTDATJTSA-N
MW454.57 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118100780) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID118100780
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C25H34N4O4/c1-16-26-23(33-28-16)18-10-12-19(13-11-18)27-22(30)21-20(17-8-6-5-7-9-17)14-15-29(21)24(31)32-25(2,3)4/h10-13,17,20-21H,5-9,14-15H2,1-4H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyHAABIAUIJQBXMB-SFTDATJTSA-N
XLogP5.19
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118088747
tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(dimethylsulfamoylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118100968
tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118100882
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
tert-butyl (3R)-3-[[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51960707
ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118100727
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089714
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 158944495
tert-butyl (2S)-2-[[4-[5-[4-[[(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533257
tert-butyl (2R,4S)-2-methyl-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 100683153
tert-butyl 2-methyl-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 119039771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 118100780) is tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HAABIAUIJQBXMB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-16-26-23(33-28-16)18-10-12-19(13-11-18)27-22(30)21-20(17-8-6-5-7-9-17)14-15-29(21)24(31)32-25(2,3)4/h10-13,17,20-21H,5-9,14-15H2,1-4H3,(H,27,30)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118100780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).