(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate

C15H20ClNO2 — CID 106983587

IUPAC(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)C1(C(=O)OCc2cccc(Cl)c2)CCNC1
InChIInChI=1S/C15H20ClNO2/c1-11(2)15(6-7-17-10-15)14(18)19-9-12-4-3-5-13(16)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyHGLXQIUTGRQPQE-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.02
Rot. Bonds4

About (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate

(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 106983587) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID106983587
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)C1(C(=O)OCc2cccc(Cl)c2)CCNC1
InChIInChI=1S/C15H20ClNO2/c1-11(2)15(6-7-17-10-15)14(18)19-9-12-4-3-5-13(16)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyHGLXQIUTGRQPQE-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
N-[1-(3-chlorophenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980234
N-[1-(3-chlorophenyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979821
2-(2,5-dichlorophenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982262
2-(3-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982052
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
(3-chlorophenyl)methyl 2-(1-aminocyclopentyl)acetate
CID 65127171
2-[3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]acetic acid
CID 106980832
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
N-[(3-chlorophenyl)methyl]-N-methyl-3-propylpyrrolidine-3-carboxamide
CID 63139872

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate (CID 106983587) is (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate is CC(C)C1(C(=O)OCc2cccc(Cl)c2)CCNC1.
What is the InChIKey of (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is HGLXQIUTGRQPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(2)15(6-7-17-10-15)14(18)19-9-12-4-3-5-13(16)8-12/h3-5,8,11,17H,6-7,9-10H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate?
(3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 106983587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).