tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate

C21H27F3N2O3 — CID 178034394

IUPACtert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccc(C(F)(F)F)cc2N(CC2CCCC2)C1=O
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-16-10-14-8-9-15(21(22,23)24)11-17(14)26(18(16)27)12-13-6-4-5-7-13/h8-9,11,13,16H,4-7,10,12H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyRLHRAZKTAAKZIL-MRXNPFEDSA-N
MW412.45 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034394) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034394
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccc(C(F)(F)F)cc2N(CC2CCCC2)C1=O
InChIInChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-16-10-14-8-9-15(21(22,23)24)11-17(14)26(18(16)27)12-13-6-4-5-7-13/h8-9,11,13,16H,4-7,10,12H2,1-3H3,(H,25,28)/t16-/m1/s1
InChIKeyRLHRAZKTAAKZIL-MRXNPFEDSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]urea
CID 178034533
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
CID 59627117
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
CID 167170328
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate
CID 177164755
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 69420196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate (CID 178034394) is tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(C(F)(F)F)cc2N(CC2CCCC2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is RLHRAZKTAAKZIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-20(2,3)29-19(28)25-16-10-14-8-9-15(21(22,23)24)11-17(14)26(18(16)27)12-13-6-4-5-7-13/h8-9,11,13,16H,4-7,10,12H2,1-3H3,(H,25,28)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 412.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).