tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid

C16H18ClFN2O2 — CID 87337537

IUPACtert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid
SMILESCc1c(F)ccc2cc(CN(C(=O)O)C(C)(C)C)c(Cl)nc12
InChIInChI=1S/C16H18ClFN2O2/c1-9-12(18)6-5-10-7-11(14(17)19-13(9)10)8-20(15(21)22)16(2,3)4/h5-7H,8H2,1-4H3,(H,21,22)
InChIKeySOEUJMFCIRGCRL-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid

tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid (PubChem CID 87337537) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid
PubChem CID87337537
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Nametert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid
SMILESCc1c(F)ccc2cc(CN(C(=O)O)C(C)(C)C)c(Cl)nc12
InChIInChI=1S/C16H18ClFN2O2/c1-9-12(18)6-5-10-7-11(14(17)19-13(9)10)8-20(15(21)22)16(2,3)4/h5-7H,8H2,1-4H3,(H,21,22)
InChIKeySOEUJMFCIRGCRL-UHFFFAOYSA-N
XLogP4.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US11142526, Example 49
CID 137533150
2-Chloro-5-fluoro-3,8-dimethylquinoline
CID 2736555
N-[(2-chloro-8-methylquinolin-3-yl)methyl]butan-1-amine
CID 51039995
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 856829
N-[(2-chloro-3-quinolyl)methyl]-4-fluoro-N-methyl-aniline
CID 63481057
(S)-3-(1-Azidoethyl)-2-chloro-8-fluoroquinoline
CID 57707801
tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloroquinolin-3-yl)methyl]carbamate
CID 58689758
2,4-Dichloro-5-fluoro-3,8-dimethylquinoline
CID 59631429
[4-(4-Fluoroquinolin-2-yl)phenyl]-methylcarbamic acid
CID 66700251
[3-(Diethylaminomethyl)-5-fluoroquinolin-2-yl]methylcarbamic acid
CID 67124471
2,2-Dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid
CID 67301157
tert-butyl N-[2-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]carbamate
CID 67510697

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid (CID 87337537) is tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid is Cc1c(F)ccc2cc(CN(C(=O)O)C(C)(C)C)c(Cl)nc12.
What is the InChIKey of tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid?
The InChIKey is SOEUJMFCIRGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-9-12(18)6-5-10-7-11(14(17)19-13(9)10)8-20(15(21)22)16(2,3)4/h5-7H,8H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid?
tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid has a molecular weight of 324.78 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2-chloro-7-fluoro-8-methylquinolin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 87337537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).