(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

C17H25NO3 — CID 97018474

IUPAC(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-13(14-6-4-8-16(11-14)21-3)10-17(19)18-9-5-7-15(18)12-20-2/h4,6,8,11,13,15H,5,7,9-10,12H2,1-3H3/t13-,15-/m0/s1
InChIKeyZQAXCHNXPZSVDO-ZFWWWQNUSA-N
MW291.39 g/mol
LogP2.83
Rot. Bonds6

About (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (PubChem CID 97018474) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
PubChem CID97018474
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-13(14-6-4-8-16(11-14)21-3)10-17(19)18-9-5-7-15(18)12-20-2/h4,6,8,11,13,15H,5,7,9-10,12H2,1-3H3/t13-,15-/m0/s1
InChIKeyZQAXCHNXPZSVDO-ZFWWWQNUSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119634469
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The IUPAC name of (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (CID 97018474) is (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The canonical SMILES for (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is COC[C@@H]1CCCN1C(=O)C[C@H](C)c1cccc(OC)c1.
What is the InChIKey of (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The InChIKey is ZQAXCHNXPZSVDO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(14-6-4-8-16(11-14)21-3)10-17(19)18-9-5-7-15(18)12-20-2/h4,6,8,11,13,15H,5,7,9-10,12H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 97018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).