[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

C15H20ClNO4 — CID 63395861

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCC(CCl)C2)cc1OC
InChIInChI=1S/C15H20ClNO4/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeySCWZQWZMOBTNRH-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.41
Rot. Bonds5

About [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone

[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 63395861) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID63395861
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2CCC(CCl)C2)cc1OC
InChIInChI=1S/C15H20ClNO4/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeySCWZQWZMOBTNRH-UHFFFAOYSA-N
XLogP2.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 63395861) is [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2CCC(CCl)C2)cc1OC.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is SCWZQWZMOBTNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-19-12-7-14(21-3)13(20-2)6-11(12)15(18)17-5-4-10(8-16)9-17/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 313.78 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 63395861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).