methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate

C17H24ClNO2 — CID 155139256

IUPACmethyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-17(2,13-6-8-14(18)9-7-13)10-12-19-11-4-5-15(19)16(20)21-3/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyHDKGNZDIANSPNE-OAHLLOKOSA-N
MW309.84 g/mol
LogP3.65
Rot. Bonds5

About methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate (PubChem CID 155139256) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate
PubChem CID155139256
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-17(2,13-6-8-14(18)9-7-13)10-12-19-11-4-5-15(19)16(20)21-3/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyHDKGNZDIANSPNE-OAHLLOKOSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate (CID 155139256) is methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1CCC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate?
The InChIKey is HDKGNZDIANSPNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-17(2,13-6-8-14(18)9-7-13)10-12-19-11-4-5-15(19)16(20)21-3/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-(4-chlorophenyl)-3-methylbutyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155139256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).