chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate

C16H17ClN2O2 — CID 141344653

IUPACchloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
SMILESC[C@H]1CCCN1c1cnc2ccc(C(=O)OCCl)cc2c1
InChIInChI=1S/C16H17ClN2O2/c1-11-3-2-6-19(11)14-8-13-7-12(16(20)21-10-17)4-5-15(13)18-9-14/h4-5,7-9,11H,2-3,6,10H2,1H3/t11-/m0/s1
InChIKeyRLKUFCJOBURYLK-NSHDSACASA-N
MW304.78 g/mol
LogP3.58
Rot. Bonds3

About chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate

chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate (PubChem CID 141344653) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
PubChem CID141344653
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namechloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
SMILESC[C@H]1CCCN1c1cnc2ccc(C(=O)OCCl)cc2c1
InChIInChI=1S/C16H17ClN2O2/c1-11-3-2-6-19(11)14-8-13-7-12(16(20)21-10-17)4-5-15(13)18-9-14/h4-5,7-9,11H,2-3,6,10H2,1H3/t11-/m0/s1
InChIKeyRLKUFCJOBURYLK-NSHDSACASA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The IUPAC name of chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate (CID 141344653) is chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate.
What is the SMILES notation for chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The canonical SMILES for chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate is C[C@H]1CCCN1c1cnc2ccc(C(=O)OCCl)cc2c1.
What is the InChIKey of chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
The InChIKey is RLKUFCJOBURYLK-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-3-2-6-19(11)14-8-13-7-12(16(20)21-10-17)4-5-15(13)18-9-14/h4-5,7-9,11H,2-3,6,10H2,1H3/t11-/m0/s1.
What are the key properties of chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate?
chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate is sourced from PubChem (CID 141344653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).