(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate

C21H33FN2O5 — CID 176700378

IUPAC(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate
SMILESC=C(F)/C=C(/OCCOCCNC(=O)OC1CCN(C(=O)CC)C1)C(=C)C(C)C
InChIInChI=1S/C21H33FN2O5/c1-6-20(25)24-9-7-18(14-24)29-21(26)23-8-10-27-11-12-28-19(13-16(4)22)17(5)15(2)3/h13,15,18H,4-12,14H2,1-3H3,(H,23,26)/b19-13+
InChIKeyBSDRWXIIXXHCIK-CPNJWEJPSA-N
MW412.50 g/mol
LogP3.34
Rot. Bonds12

About (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate

(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate (PubChem CID 176700378) has the molecular formula C21H33FN2O5 and a molecular weight of 412.50 g/mol. Its IUPAC name is (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate.

Molecular Properties

Compound Name(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate
PubChem CID176700378
Molecular FormulaC21H33FN2O5
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Name(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate
SMILESC=C(F)/C=C(/OCCOCCNC(=O)OC1CCN(C(=O)CC)C1)C(=C)C(C)C
InChIInChI=1S/C21H33FN2O5/c1-6-20(25)24-9-7-18(14-24)29-21(26)23-8-10-27-11-12-28-19(13-16(4)22)17(5)15(2)3/h13,15,18H,4-12,14H2,1-3H3,(H,23,26)/b19-13+
InChIKeyBSDRWXIIXXHCIK-CPNJWEJPSA-N
XLogP3.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen
CID 176701184
ethane;1-(3-ethoxypyrrolidin-1-yl)propan-1-one;2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide;molecular hydrogen
CID 176982795
1-(3-triethylsilyloxypyrrolidin-1-yl)propan-1-one
CID 11482299
2-cyclobutyl-N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]acetamide;ethane
CID 176700323
(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542065
2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 142542016
2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
CID 142541755
ethane;N-[2-[2-[2-[3-(4-methoxypiperidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171833589
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 169283749
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
ethyl 4-[2-(3-methylbutoxy)ethylamino]piperidine-1-carboxylate
CID 61483914

Frequently Asked Questions

What is the IUPAC name of (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate?
The IUPAC name of (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate (CID 176700378) is (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate.
What is the SMILES notation for (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate?
The canonical SMILES for (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate is C=C(F)/C=C(/OCCOCCNC(=O)OC1CCN(C(=O)CC)C1)C(=C)C(C)C.
What is the InChIKey of (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate?
The InChIKey is BSDRWXIIXXHCIK-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H33FN2O5/c1-6-20(25)24-9-7-18(14-24)29-21(26)23-8-10-27-11-12-28-19(13-16(4)22)17(5)15(2)3/h13,15,18H,4-12,14H2,1-3H3,(H,23,26)/b19-13+.
What are the key properties of (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate?
(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate has a molecular weight of 412.50 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 176700378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).