2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate

C12H18Cl3NO4 — CID 20837566

IUPAC2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)[C@@H]1CCCN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4/c1-8(2)6-19-10(17)9-4-3-5-16(9)11(18)20-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBWZGFVOXGSPMKS-VIFPVBQESA-N
MW346.64 g/mol
LogP3.16
Rot. Bonds4

About 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 20837566) has the molecular formula C12H18Cl3NO4 and a molecular weight of 346.64 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID20837566
Molecular FormulaC12H18Cl3NO4
Molecular Weight346.64 g/mol
Exact Mass345.03
IUPAC Name2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)[C@@H]1CCCN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4/c1-8(2)6-19-10(17)9-4-3-5-16(9)11(18)20-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyBWZGFVOXGSPMKS-VIFPVBQESA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide
CID 131719405
2-O-methyl 1-O-(2-methylpropyl) (2R)-piperidine-1,2-dicarboxylate
CID 115536150
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-(2-methylpropoxycarbonyl)piperidine-2-carboxylic acid
CID 43176408
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
2-methylpropyl (2S)-2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate
CID 6545801
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 20837566) is 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)COC(=O)[C@@H]1CCCN1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BWZGFVOXGSPMKS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18Cl3NO4/c1-8(2)6-19-10(17)9-4-3-5-16(9)11(18)20-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 346.64 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20837566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).