methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

C13H13Cl2NO3 — CID 2337414

IUPACmethyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-3-2-4-16(11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4H2,1H3/t11-/m0/s1
InChIKeyRJHSVJAESYTWBM-NSHDSACASA-N
MW302.16 g/mol
LogP2.77
Rot. Bonds2

About methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 2337414) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID2337414
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-3-2-4-16(11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4H2,1H3/t11-/m0/s1
InChIKeyRJHSVJAESYTWBM-NSHDSACASA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
methyl 1-(4-chloro-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410189
methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 63188918
[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487679
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 2337414) is methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is RJHSVJAESYTWBM-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)11-3-2-4-16(11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2337414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).