1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate

C13H22ClNO4 — CID 165439576

IUPAC1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
SMILESCCC1(C(=O)OCCl)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22ClNO4/c1-5-13(10(16)18-9-14)6-7-15(8-13)11(17)19-12(2,3)4/h5-9H2,1-4H3
InChIKeyOWKYGRHCCVZVKP-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.76
Rot. Bonds3

About 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate (PubChem CID 165439576) has the molecular formula C13H22ClNO4 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
PubChem CID165439576
Molecular FormulaC13H22ClNO4
Molecular Weight291.78 g/mol
Exact Mass291.12
IUPAC Name1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
SMILESCCC1(C(=O)OCCl)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22ClNO4/c1-5-13(10(16)18-9-14)6-7-15(8-13)11(17)19-12(2,3)4/h5-9H2,1-4H3
InChIKeyOWKYGRHCCVZVKP-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.76
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

1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 104930689
tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 59569583
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate (CID 165439576) is 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate is CCC1(C(=O)OCCl)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate?
The InChIKey is OWKYGRHCCVZVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO4/c1-5-13(10(16)18-9-14)6-7-15(8-13)11(17)19-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate has a molecular weight of 291.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 165439576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).