cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate

C28H29N3O4 — CID 70961199

IUPACcis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate
SMILESCc1cc(COc2ccc(C[C@]3(c4ncon4)C[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C28H29N3O4/c1-18-13-20(22-7-5-6-8-24(22)30-18)16-33-21-11-9-19(10-12-21)14-28(26-29-17-34-31-26)15-23(28)25(32)35-27(2,3)4/h5-13,17,23H,14-16H2,1-4H3/t23-,28+/m1/s1
InChIKeyIAAOVFIVYULNQT-LXFBAYGMSA-N
MW471.56 g/mol
LogP5.35
Rot. Bonds7

About cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate

cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 70961199) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate
PubChem CID70961199
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namecis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate
SMILESCc1cc(COc2ccc(C[C@]3(c4ncon4)C[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C28H29N3O4/c1-18-13-20(22-7-5-6-8-24(22)30-18)16-33-21-11-9-19(10-12-21)14-28(26-29-17-34-31-26)15-23(28)25(32)35-27(2,3)4/h5-13,17,23H,14-16H2,1-4H3/t23-,28+/m1/s1
InChIKeyIAAOVFIVYULNQT-LXFBAYGMSA-N
XLogP5.35
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate
CID 59978421
tert-butyl 2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 67561637
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane
CID 158171144
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 59978422
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
CID 142258946
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline
CID 142258779
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
CID 68818815
trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 142258756

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate (CID 70961199) is cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate is Cc1cc(COc2ccc(C[C@]3(c4ncon4)C[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is IAAOVFIVYULNQT-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18-13-20(22-7-5-6-8-24(22)30-18)16-33-21-11-9-19(10-12-21)14-28(26-29-17-34-31-26)15-23(28)25(32)35-27(2,3)4/h5-13,17,23H,14-16H2,1-4H3/t23-,28+/m1/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70961199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).