(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate

C22H31FN2O5 — CID 176700276

IUPAC(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1CCCC1COC(=O)NCCOCCOc1cc(F)ccc1C(C)C
InChIInChI=1S/C22H31FN2O5/c1-4-21(26)25-10-5-6-18(25)15-30-22(27)24-9-11-28-12-13-29-20-14-17(23)7-8-19(20)16(2)3/h4,7-8,14,16,18H,1,5-6,9-13,15H2,2-3H3,(H,24,27)
InChIKeyINFLVCDVMFHTQY-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.25
Rot. Bonds11

About (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate

(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate (PubChem CID 176700276) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
PubChem CID176700276
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1CCCC1COC(=O)NCCOCCOc1cc(F)ccc1C(C)C
InChIInChI=1S/C22H31FN2O5/c1-4-21(26)25-10-5-6-18(25)15-30-22(27)24-9-11-28-12-13-29-20-14-17(23)7-8-19(20)16(2)3/h4,7-8,14,16,18H,1,5-6,9-13,15H2,2-3H3,(H,24,27)
InChIKeyINFLVCDVMFHTQY-UHFFFAOYSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The IUPAC name of (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate (CID 176700276) is (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate is C=CC(=O)N1CCCC1COC(=O)NCCOCCOc1cc(F)ccc1C(C)C.
What is the InChIKey of (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The InChIKey is INFLVCDVMFHTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-4-21(26)25-10-5-6-18(25)15-30-22(27)24-9-11-28-12-13-29-20-14-17(23)7-8-19(20)16(2)3/h4,7-8,14,16,18H,1,5-6,9-13,15H2,2-3H3,(H,24,27).
What are the key properties of (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate?
(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate has a molecular weight of 422.50 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).