methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate

C13H12Cl3NO3 — CID 1480329

IUPACmethyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3NO3/c1-20-13(19)11-5-8(15)6-17(11)12(18)9-3-2-7(14)4-10(9)16/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyBBJDKANFEGVUPF-KWQFWETISA-N
MW336.60 g/mol
LogP2.99
Rot. Bonds2

About methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 1480329) has the molecular formula C13H12Cl3NO3 and a molecular weight of 336.60 g/mol. Its IUPAC name is methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID1480329
Molecular FormulaC13H12Cl3NO3
Molecular Weight336.60 g/mol
Exact Mass334.99
IUPAC Namemethyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3NO3/c1-20-13(19)11-5-8(15)6-17(11)12(18)9-3-2-7(14)4-10(9)16/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyBBJDKANFEGVUPF-KWQFWETISA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 171910670
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 1480329) is methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is BBJDKANFEGVUPF-KWQFWETISA-N. The full InChI is InChI=1S/C13H12Cl3NO3/c1-20-13(19)11-5-8(15)6-17(11)12(18)9-3-2-7(14)4-10(9)16/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 336.60 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 1480329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).