(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate

C12H13ClFNO2 — CID 154343076

IUPAC(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1F)N1CCCC1
InChIInChI=1S/C12H13ClFNO2/c13-10-4-3-9(11(14)7-10)8-17-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyRCYDJNQBXKOMCR-UHFFFAOYSA-N
MW257.69 g/mol
LogP3.21
Rot. Bonds2

About (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate

(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate (PubChem CID 154343076) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate
PubChem CID154343076
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1F)N1CCCC1
InChIInChI=1S/C12H13ClFNO2/c13-10-4-3-9(11(14)7-10)8-17-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyRCYDJNQBXKOMCR-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15197580
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CID 12963457
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CID 85776867
CID 85776867
CID 10608307
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CID 15197577
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CID 21196096
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CID 23366848
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CID 53482936
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate (CID 154343076) is (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate is O=C(OCc1ccc(Cl)cc1F)N1CCCC1.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate?
The InChIKey is RCYDJNQBXKOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-10-4-3-9(11(14)7-10)8-17-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate?
(4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate has a molecular weight of 257.69 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 154343076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).