[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone

C14H19NO4 — CID 79410069

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C14H19NO4/c1-2-6-19-11-5-3-4-10(7-11)14(18)15-8-12(16)13(17)9-15/h3-5,7,12-13,16-17H,2,6,8-9H2,1H3/t12-,13+
InChIKeyPQJVOVIHKQCJPS-BETUJISGSA-N
MW265.31 g/mol
LogP0.65
Rot. Bonds4

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone (PubChem CID 79410069) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
PubChem CID79410069
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C14H19NO4/c1-2-6-19-11-5-3-4-10(7-11)14(18)15-8-12(16)13(17)9-15/h3-5,7,12-13,16-17H,2,6,8-9H2,1H3/t12-,13+
InChIKeyPQJVOVIHKQCJPS-BETUJISGSA-N
XLogP0.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 102938425
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
[3-(2-aminoethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone;hydrochloride
CID 120727696
(2,5-dimethylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 64979486
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
3-propoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161679
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
3-propoxybenzamide
CID 22311435

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone (CID 79410069) is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone is CCCOc1cccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone?
The InChIKey is PQJVOVIHKQCJPS-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-6-19-11-5-3-4-10(7-11)14(18)15-8-12(16)13(17)9-15/h3-5,7,12-13,16-17H,2,6,8-9H2,1H3/t12-,13+.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone has a molecular weight of 265.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone is sourced from PubChem (CID 79410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).