methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate

C13H13ClN2O2 — CID 113355755

IUPACmethyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H13ClN2O2/c1-18-12(17)7-11(15)9-4-5-10(14)8-3-2-6-16-13(8)9/h2-6,11H,7,15H2,1H3/t11-/m0/s1
InChIKeyLGHMNWLSLQPNQG-NSHDSACASA-N
MW264.71 g/mol
LogP2.45
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate

methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate (PubChem CID 113355755) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
PubChem CID113355755
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Namemethyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H13ClN2O2/c1-18-12(17)7-11(15)9-4-5-10(14)8-3-2-6-16-13(8)9/h2-6,11H,7,15H2,1H3/t11-/m0/s1
InChIKeyLGHMNWLSLQPNQG-NSHDSACASA-N
XLogP2.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 103940787
methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate
CID 115960570
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
4-amino-3-(5-chloroquinolin-8-yl)pentanoic acid
CID 112618653
ethyl 4-(5-chloroquinolin-8-yl)-4-hydroxybutanoate
CID 115960222
methyl 2-(5-chloroquinolin-8-yl)-2-(prop-2-enylamino)acetate
CID 115959645
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
CID 171243481
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
2-(5-chloroquinolin-8-yl)-2-(2-methoxyethylamino)acetamide
CID 115959599
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl 3-amino-3-(3-chloro-4-pyridinyl)propanoate
CID 165494271

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate (CID 113355755) is methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate is COC(=O)C[C@H](N)c1ccc(Cl)c2cccnc12.
What is the InChIKey of methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate?
The InChIKey is LGHMNWLSLQPNQG-NSHDSACASA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-12(17)7-11(15)9-4-5-10(14)8-3-2-6-16-13(8)9/h2-6,11H,7,15H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate?
methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate has a molecular weight of 264.71 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate is sourced from PubChem (CID 113355755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).