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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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).