tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

C23H27ClN2O5S — CID 178034442

IUPACtert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1cccc(Cl)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C23H27ClN2O5S/c1-14(15-7-6-8-17(24)11-15)26-20-13-18(32(5,29)30)10-9-16(20)12-19(21(26)27)25-22(28)31-23(2,3)4/h6-11,13-14,19H,12H2,1-5H3,(H,25,28)/t14-,19+/m0/s1
InChIKeyJDVJGJGHFAECAV-IFXJQAMLSA-N
MW479.00 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034442) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034442
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Nametert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1cccc(Cl)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C23H27ClN2O5S/c1-14(15-7-6-8-17(24)11-15)26-20-13-18(32(5,29)30)10-9-16(20)12-19(21(26)27)25-22(28)31-23(2,3)4/h6-11,13-14,19H,12H2,1-5H3,(H,25,28)/t14-,19+/m0/s1
InChIKeyJDVJGJGHFAECAV-IFXJQAMLSA-N
XLogP4.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
[(3R)-7-chloro-2-oxo-1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034334
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453
tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate
CID 170748102
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
CID 178034338
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (CID 178034442) is tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is C[C@@H](c1cccc(Cl)c1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is JDVJGJGHFAECAV-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-14(15-7-6-8-17(24)11-15)26-20-13-18(32(5,29)30)10-9-16(20)12-19(21(26)27)25-22(28)31-23(2,3)4/h6-11,13-14,19H,12H2,1-5H3,(H,25,28)/t14-,19+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 479.00 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).