(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone

C15H25NO3S — CID 129348482

IUPAC(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](C2CCOCC2)C1)C1(O)CCSCC1
InChIInChI=1S/C15H25NO3S/c17-14(15(18)4-9-20-10-5-15)16-6-1-13(11-16)12-2-7-19-8-3-12/h12-13,18H,1-11H2/t13-/m0/s1
InChIKeyJCCHPFMWBRTFPE-ZDUSSCGKSA-N
MW299.44 g/mol
LogP1.52
Rot. Bonds2

About (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone

(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 129348482) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone
PubChem CID129348482
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](C2CCOCC2)C1)C1(O)CCSCC1
InChIInChI=1S/C15H25NO3S/c17-14(15(18)4-9-20-10-5-15)16-6-1-13(11-16)12-2-7-19-8-3-12/h12-13,18H,1-11H2/t13-/m0/s1
InChIKeyJCCHPFMWBRTFPE-ZDUSSCGKSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(1-hydroxycyclobutyl)-morpholin-4-ylmethanone
CID 130279279
1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 167975848
2-(1,4-dithian-2-yl)-1-[4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 102553581
4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023608
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
(1-hydroxycyclopropyl)-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 176625352
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
2-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
CID 154742383
3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl(oxan-4-yl)methanone
CID 91472362
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
CID 97250540

Frequently Asked Questions

What is the IUPAC name of (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone (CID 129348482) is (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@H](C2CCOCC2)C1)C1(O)CCSCC1.
What is the InChIKey of (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JCCHPFMWBRTFPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO3S/c17-14(15(18)4-9-20-10-5-15)16-6-1-13(11-16)12-2-7-19-8-3-12/h12-13,18H,1-11H2/t13-/m0/s1.
What are the key properties of (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone?
(4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 299.44 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxythian-4-yl)-[(3R)-3-(oxan-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129348482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).