1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone

C17H19NO2S — CID 164635979

IUPAC1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c19-17(10-15-7-9-21-13-15)18-8-6-16(11-18)20-12-14-4-2-1-3-5-14/h1-5,7,9,13,16H,6,8,10-12H2/t16-/m0/s1
InChIKeyULDQTTDPQZVQLE-INIZCTEOSA-N
MW301.41 g/mol
LogP3.11
Rot. Bonds5

About 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 164635979) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID164635979
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c19-17(10-15-7-9-21-13-15)18-8-6-16(11-18)20-12-14-4-2-1-3-5-14/h1-5,7,9,13,16H,6,8,10-12H2/t16-/m0/s1
InChIKeyULDQTTDPQZVQLE-INIZCTEOSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 1-(thiophen-2-ylcarbonyl)prolinate
CID 2997853
Benzyl 1-acetyl-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
CID 46884614
Acetic acid (R)-((2R,3R)-1-methyl-5-oxo-3-phenyl-pyrrolidin-2-yl)-thiophen-2-yl-methyl ester
CID 44398039
(4R,5R)-5-((R)-Methoxy-thiophen-2-yl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398422
2-Thiophenecarboxylic acid, alpha-(1-pyrrolidinylmethyl)benzyl ester
CID 3063784
1-[2-Phenyl-2-(thiophen-2-ylmethoxy)ethyl]piperidine
CID 408859
(4R,5R)-5-[(R)-(2-Hydroxy-ethoxy)-thiophen-2-yl-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398158
[3-[(2,3-Difluorophenyl)methoxy]piperidin-1-yl]-thiophen-2-ylmethanone
CID 46028967
[3-[(3,5-Difluorophenyl)methoxy]piperidin-1-yl]-thiophen-2-ylmethanone
CID 46028994
[3-[(2,5-Difluorophenyl)methoxy]piperidin-1-yl]-thiophen-2-ylmethanone
CID 46029051
1-(4-{2-[(3-Fluorobenzyl)oxy]ethyl}piperidino)-2-(2-thienyl)-1-ethanone
CID 53150621
(1-(Thiophen-2-yl)cyclopentyl)(2-(4-(trifluoromethyl)phenyl)morpholino)methanone
CID 56763890

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 164635979) is 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CC[C@H](OCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is ULDQTTDPQZVQLE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(10-15-7-9-21-13-15)18-8-6-16(11-18)20-12-14-4-2-1-3-5-14/h1-5,7,9,13,16H,6,8,10-12H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 301.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenylmethoxypyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 164635979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).