(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

C14H18N2O2S — CID 134700446

IUPAC(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccsc3)C[C@H]2O)on1
InChIInChI=1S/C14H18N2O2S/c1-10-4-13(18-15-10)5-12-7-16(8-14(12)17)6-11-2-3-19-9-11/h2-4,9,12,14,17H,5-8H2,1H3/t12-,14-/m1/s1
InChIKeyNONBOMNIJGZKFT-TZMCWYRMSA-N
MW278.38 g/mol
LogP2.08
Rot. Bonds4

About (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 134700446) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
PubChem CID134700446
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccsc3)C[C@H]2O)on1
InChIInChI=1S/C14H18N2O2S/c1-10-4-13(18-15-10)5-12-7-16(8-14(12)17)6-11-2-3-19-9-11/h2-4,9,12,14,17H,5-8H2,1H3/t12-,14-/m1/s1
InChIKeyNONBOMNIJGZKFT-TZMCWYRMSA-N
XLogP2.08
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[(6-methoxy-3-pyridinyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134695758
(3R,4R)-1-[(3-chloro-5-fluorophenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134701101
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134711826
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581
(3R,4R)-1-[(5-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134698172
(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134705842
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 134707977
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714318

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (CID 134700446) is (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccsc3)C[C@H]2O)on1.
What is the InChIKey of (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is NONBOMNIJGZKFT-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-4-13(18-15-10)5-12-7-16(8-14(12)17)6-11-2-3-19-9-11/h2-4,9,12,14,17H,5-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 278.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134700446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).