[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate

C21H28F2N2O5 — CID 176700696

IUPAC[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2CCC)C1
InChIInChI=1S/C21H28F2N2O5/c1-3-5-15-6-7-16(22)12-18(15)29-11-10-28-9-8-24-21(27)30-19-14-25(13-17(19)23)20(26)4-2/h4,6-7,12,17,19H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyIYMORAGRMUOCGQ-PKOBYXMFSA-N
MW426.46 g/mol
LogP2.63
Rot. Bonds11

About [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate

[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate (PubChem CID 176700696) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate
PubChem CID176700696
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2CCC)C1
InChIInChI=1S/C21H28F2N2O5/c1-3-5-15-6-7-16(22)12-18(15)29-11-10-28-9-8-24-21(27)30-19-14-25(13-17(19)23)20(26)4-2/h4,6-7,12,17,19H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyIYMORAGRMUOCGQ-PKOBYXMFSA-N
XLogP2.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.63
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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Related Compounds

[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate
CID 176701164
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
CID 176700554
2-(prop-2-enoylamino)ethyl N-[2-[2-(2-ethyl-5-fluorophenoxy)ethoxy]ethyl]carbamate
CID 176700578
(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 176700782
(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 176700276
ethane;1-(prop-2-enoylamino)propan-2-yl N-[2-[2-(5-fluoro-2-methylphenoxy)ethoxy]ethyl]carbamate
CID 176700697
[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700577
(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate
CID 154697917
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
1-(2-chloroacetyl)-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine-3-carboxamide
CID 176701492
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide
CID 176700307

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate (CID 176700696) is [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate is C=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2CCC)C1.
What is the InChIKey of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate?
The InChIKey is IYMORAGRMUOCGQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-3-5-15-6-7-16(22)12-18(15)29-11-10-28-9-8-24-21(27)30-19-14-25(13-17(19)23)20(26)4-2/h4,6-7,12,17,19H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate?
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate has a molecular weight of 426.46 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).