tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate

C15H20ClNO2 — CID 58412958

IUPACtert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)19-14(18)17-8-7-12(10-17)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyBWTXNIRVBTYURD-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate (PubChem CID 58412958) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
PubChem CID58412958
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)19-14(18)17-8-7-12(10-17)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyBWTXNIRVBTYURD-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US11440922, Example 101
CID 137386249
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tert-butyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
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1-Boc-3-Phenyl-pyrrolidine
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tert-butyl 2-[(E)-2-(4-chlorophenyl)-1-fluoro-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 177852528
Ethyl 3-(4-chlorophenyl)azepane-1-carboxylate
CID 76150252
Tert-butyl 2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 3500111
tert-Butyl 3-(p-tolyl)pyrrolidine-1-carboxylate
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CID 90383956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate (CID 58412958) is tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is BWTXNIRVBTYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2,3)19-14(18)17-8-7-12(10-17)11-5-4-6-13(16)9-11/h4-6,9,12H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chlorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58412958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).