tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate

C18H25NO3 — CID 158764462

IUPACtert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC(=O)c1ccc2c(c1)[C@@H](C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-6-16(20)13-7-8-15-14(11-13)12(2)9-10-19(15)17(21)22-18(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3/t12-/m0/s1
InChIKeyPIWGTOHDQXQMOJ-LBPRGKRZSA-N
MW303.40 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 158764462) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID158764462
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC(=O)c1ccc2c(c1)[C@@H](C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-6-16(20)13-7-8-15-14(11-13)12(2)9-10-19(15)17(21)22-18(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3/t12-/m0/s1
InChIKeyPIWGTOHDQXQMOJ-LBPRGKRZSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
CID 135388233
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 22735287
tert-butyl 4,7-dimethyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 59665455
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
benzyl 6-ethyl-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142904428
propan-2-yl 4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173742
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
1-O-tert-butyl 6-O-methyl 4-butyl-2,3-dihydroquinoxaline-1,6-dicarboxylate
CID 57487387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 158764462) is tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCC(=O)c1ccc2c(c1)[C@@H](C)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PIWGTOHDQXQMOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25NO3/c1-6-16(20)13-7-8-15-14(11-13)12(2)9-10-19(15)17(21)22-18(3,4)5/h7-8,11-12H,6,9-10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-methyl-6-propanoyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 158764462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).