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

C29H30N2O3S — CID 59978421

IUPACtert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate
SMILESCc1cc(COc2ccc(C[C@]3(c4nccs4)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C29H30N2O3S/c1-19-15-21(23-7-5-6-8-25(23)31-19)18-33-22-11-9-20(10-12-22)16-29(27-30-13-14-35-27)17-24(29)26(32)34-28(2,3)4/h5-15,24H,16-18H2,1-4H3/t24?,29-/m0/s1
InChIKeyRFYAYJRPSUZOJT-PEFOLFAWSA-N
MW486.64 g/mol
LogP6.42
Rot. Bonds7

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

tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 59978421) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate
PubChem CID59978421
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Nametert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate
SMILESCc1cc(COc2ccc(C[C@]3(c4nccs4)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C29H30N2O3S/c1-19-15-21(23-7-5-6-8-25(23)31-19)18-33-22-11-9-20(10-12-22)16-29(27-30-13-14-35-27)17-24(29)26(32)34-28(2,3)4/h5-15,24H,16-18H2,1-4H3/t24?,29-/m0/s1
InChIKeyRFYAYJRPSUZOJT-PEFOLFAWSA-N
XLogP6.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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 tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate (CID 59978421) is tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate is Cc1cc(COc2ccc(C[C@]3(c4nccs4)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is RFYAYJRPSUZOJT-PEFOLFAWSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-19-15-21(23-7-5-6-8-25(23)31-19)18-33-22-11-9-20(10-12-22)16-29(27-30-13-14-35-27)17-24(29)26(32)34-28(2,3)4/h5-15,24H,16-18H2,1-4H3/t24?,29-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate?
tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 59978421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).