methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate

C14H16ClNO3 — CID 154856703

IUPACmethyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)CCl)[C@@H]1c1ccccc1
InChIInChI=1S/C14H16ClNO3/c1-19-14(18)11-7-8-16(12(17)9-15)13(11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyASEIULWBPWNSRM-DGCLKSJQSA-N
MW281.74 g/mol
LogP1.99
Rot. Bonds3

About methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate

methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate (PubChem CID 154856703) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
PubChem CID154856703
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)CCl)[C@@H]1c1ccccc1
InChIInChI=1S/C14H16ClNO3/c1-19-14(18)11-7-8-16(12(17)9-15)13(11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyASEIULWBPWNSRM-DGCLKSJQSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.99
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 (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
1-acetyl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
CID 156736500
dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 11737672
methyl (4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 70336328
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate (CID 154856703) is methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(C(=O)CCl)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is ASEIULWBPWNSRM-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-19-14(18)11-7-8-16(12(17)9-15)13(11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate?
methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 154856703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).