(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H19NO2S — CID 129357195

IUPAC(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC[C@@H](OCC2CC2)C1
InChIInChI=1S/C15H19NO2S/c17-15(6-5-14-2-1-9-19-14)16-8-7-13(10-16)18-11-12-3-4-12/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2/b6-5+/t13-/m1/s1
InChIKeyNNUZRKOKYQDOTQ-URWSZGRFSA-N
MW277.39 g/mol
LogP2.79
Rot. Bonds5

About (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 129357195) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID129357195
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC[C@@H](OCC2CC2)C1
InChIInChI=1S/C15H19NO2S/c17-15(6-5-14-2-1-9-19-14)16-8-7-13(10-16)18-11-12-3-4-12/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2/b6-5+/t13-/m1/s1
InChIKeyNNUZRKOKYQDOTQ-URWSZGRFSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 124892434
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 129357195) is (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CC[C@@H](OCC2CC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NNUZRKOKYQDOTQ-URWSZGRFSA-N. The full InChI is InChI=1S/C15H19NO2S/c17-15(6-5-14-2-1-9-19-14)16-8-7-13(10-16)18-11-12-3-4-12/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2/b6-5+/t13-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 277.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 129357195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).