methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C13H17ClN2O2 — CID 58639253

IUPACmethyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCC[C@@H]1C[C@H](NC(=O)OC)c2cc(Cl)ccc2N1
InChIInChI=1S/C13H17ClN2O2/c1-3-9-7-12(16-13(17)18-2)10-6-8(14)4-5-11(10)15-9/h4-6,9,12,15H,3,7H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyRATUVNUYIDTYPO-SKDRFNHKSA-N
MW268.74 g/mol
LogP3.33
Rot. Bonds2

About methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 58639253) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID58639253
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Namemethyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCC[C@@H]1C[C@H](NC(=O)OC)c2cc(Cl)ccc2N1
InChIInChI=1S/C13H17ClN2O2/c1-3-9-7-12(16-13(17)18-2)10-6-8(14)4-5-11(10)15-9/h4-6,9,12,15H,3,7H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyRATUVNUYIDTYPO-SKDRFNHKSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 58639253) is methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is CC[C@@H]1C[C@H](NC(=O)OC)c2cc(Cl)ccc2N1.
What is the InChIKey of methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is RATUVNUYIDTYPO-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-3-9-7-12(16-13(17)18-2)10-6-8(14)4-5-11(10)15-9/h4-6,9,12,15H,3,7H2,1-2H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 268.74 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,4S)-6-chloro-2-ethyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 58639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).