tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate

C17H20ClFN2O2 — CID 140576941

IUPACtert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
SMILESCc1ccc(F)c2cc([C@H](C)NC(=O)OC(C)(C)C)c(Cl)nc12
InChIInChI=1S/C17H20ClFN2O2/c1-9-6-7-13(19)12-8-11(15(18)21-14(9)12)10(2)20-16(22)23-17(3,4)5/h6-8,10H,1-5H3,(H,20,22)/t10-/m0/s1
InChIKeyHLTYUPYCERJEKN-JTQLQIEISA-N
MW338.81 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate (PubChem CID 140576941) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
PubChem CID140576941
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Nametert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
SMILESCc1ccc(F)c2cc([C@H](C)NC(=O)OC(C)(C)C)c(Cl)nc12
InChIInChI=1S/C17H20ClFN2O2/c1-9-6-7-13(19)12-8-11(15(18)21-14(9)12)10(2)20-16(22)23-17(3,4)5/h6-8,10H,1-5H3,(H,20,22)/t10-/m0/s1
InChIKeyHLTYUPYCERJEKN-JTQLQIEISA-N
XLogP4.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]carbamate
CID 87146008
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517
tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate
CID 140576921
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate (CID 140576941) is tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate is Cc1ccc(F)c2cc([C@H](C)NC(=O)OC(C)(C)C)c(Cl)nc12.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The InChIKey is HLTYUPYCERJEKN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-9-6-7-13(19)12-8-11(15(18)21-14(9)12)10(2)20-16(22)23-17(3,4)5/h6-8,10H,1-5H3,(H,20,22)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate has a molecular weight of 338.81 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 140576941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).