1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

C18H26N2O2S — CID 119939969

IUPAC1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C18H26N2O2S/c21-18(10-17-14-23-9-7-19-17)20-8-6-16(11-20)13-22-12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2
InChIKeyGYVXAIXOVVHTCR-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.15
Rot. Bonds6

About 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119939969) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119939969
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C18H26N2O2S/c21-18(10-17-14-23-9-7-19-17)20-8-6-16(11-20)13-22-12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2
InChIKeyGYVXAIXOVVHTCR-UHFFFAOYSA-N
XLogP2.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939285
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119939216
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
1-[4-(methoxymethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66422101
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119336588
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119336587
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119940150
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119939969) is 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is O=C(CC1CSCCN1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is GYVXAIXOVVHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-18(10-17-14-23-9-7-19-17)20-8-6-16(11-20)13-22-12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2.
What are the key properties of 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 334.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119939969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).