[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C13H17NO3 — CID 79029485

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C13H17NO3/c1-17-9-10-2-4-11(5-3-10)13(16)14-7-6-12(15)8-14/h2-5,12,15H,6-9H2,1H3/t12-/m0/s1
InChIKeyFYYXQHCMMNRUII-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.04
Rot. Bonds3

About [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 79029485) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID79029485
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C13H17NO3/c1-17-9-10-2-4-11(5-3-10)13(16)14-7-6-12(15)8-14/h2-5,12,15H,6-9H2,1H3/t12-/m0/s1
InChIKeyFYYXQHCMMNRUII-LBPRGKRZSA-N
XLogP1.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
N-cyclopropyl-4-(methoxymethyl)-N-[1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]benzamide
CID 71912388
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 115746439
N-[[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 62917587
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4aS,8aR)-6-[4-(methoxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135744
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 79029485) is [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CC[C@H](O)C2)cc1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is FYYXQHCMMNRUII-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-9-10-2-4-11(5-3-10)13(16)14-7-6-12(15)8-14/h2-5,12,15H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 235.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 79029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).