1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

C19H27NO3 — CID 94805864

IUPAC1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)CC[C@H]1CCCO1
InChIInChI=1S/C19H27NO3/c1-22-18-9-3-2-6-15(18)14-16-7-4-12-20(16)19(21)11-10-17-8-5-13-23-17/h2-3,6,9,16-17H,4-5,7-8,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyCLLIGVQNDVOFKK-DLBZAZTESA-N
MW317.43 g/mol
LogP3.19
Rot. Bonds6

About 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (PubChem CID 94805864) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
PubChem CID94805864
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)CC[C@H]1CCCO1
InChIInChI=1S/C19H27NO3/c1-22-18-9-3-2-6-15(18)14-16-7-4-12-20(16)19(21)11-10-17-8-5-13-23-17/h2-3,6,9,16-17H,4-5,7-8,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyCLLIGVQNDVOFKK-DLBZAZTESA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one with MolForge

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Related Compounds

[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
2-(cyclopropylmethylamino)-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119758349
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 94816958
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 51100049
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673250
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one;hydrochloride
CID 119649777
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
2-amino-3-methoxy-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120987971
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
3-(2-methoxyphenyl)-N-methyl-N-[2-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 99790252

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (CID 94805864) is 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is COc1ccccc1C[C@@H]1CCCN1C(=O)CC[C@H]1CCCO1.
What is the InChIKey of 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The InChIKey is CLLIGVQNDVOFKK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27NO3/c1-22-18-9-3-2-6-15(18)14-16-7-4-12-20(16)19(21)11-10-17-8-5-13-23-17/h2-3,6,9,16-17H,4-5,7-8,10-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 94805864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).