[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

C13H20N2O4 — CID 70728444

IUPAC[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)no1
InChIInChI=1S/C13H20N2O4/c1-2-3-11-4-12(14-19-11)13(18)15-5-9(7-16)10(6-15)8-17/h4,9-10,16-17H,2-3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyOOLLOAKKTYEBDV-UWVGGRQHSA-N
MW268.31 g/mol
LogP0.30
Rot. Bonds5

About [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 70728444) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID70728444
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)no1
InChIInChI=1S/C13H20N2O4/c1-2-3-11-4-12(14-19-11)13(18)15-5-9(7-16)10(6-15)8-17/h4,9-10,16-17H,2-3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyOOLLOAKKTYEBDV-UWVGGRQHSA-N
XLogP0.30
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 56865747
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
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(4-methylpiperidin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
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morpholin-4-yl-(5-propyl-1,2-oxazol-3-yl)methanone
CID 46246353
(5-propyl-1,2-oxazol-3-yl)-[2-(trifluoromethyl)morpholin-4-yl]methanone
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[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone
CID 156607178
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CID 56868087
[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
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[(2S)-2-methylpiperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 92719861
N-cyclopropyl-3-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
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[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 70728444) is [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)no1.
What is the InChIKey of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is OOLLOAKKTYEBDV-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-11-4-12(14-19-11)13(18)15-5-9(7-16)10(6-15)8-17/h4,9-10,16-17H,2-3,5-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 268.31 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70728444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).