methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate

C15H18ClNO3 — CID 70092662

IUPACmethyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)13-9-12(16)10-17(13)14(18)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyZTUFEMLIWCOKKK-STQMWFEESA-N
MW295.77 g/mol
LogP2.00
Rot. Bonds4

About methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 70092662) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID70092662
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C15H18ClNO3/c1-20-15(19)13-9-12(16)10-17(13)14(18)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyZTUFEMLIWCOKKK-STQMWFEESA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.00
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 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
methyl 1-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[4-[[1-[3-[4-(aminomethyl)phenyl]propanoyl]-5-methoxycarbonylpyrrolidin-3-yl]carbamoyloxy]but-2-ynoxycarbonylamino]pyrrolidine-2-carboxylate
CID 23400524
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (4R)-2-oxo-1-(3-phenylpropanoyl)imidazolidine-4-carboxylate
CID 10492694
methyl (2R,4S)-1-[3-(2-bromophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
CID 100705279
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate (CID 70092662) is methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)CCc1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZTUFEMLIWCOKKK-STQMWFEESA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-20-15(19)13-9-12(16)10-17(13)14(18)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.00, 4 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-(3-phenylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 70092662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).