(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine

C17H25NO3 — CID 97317603

IUPAC(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccccc1C[C@@H]1CCCN1C[C@@H]1CCOCO1
InChIInChI=1S/C17H25NO3/c1-19-17-7-3-2-5-14(17)11-15-6-4-9-18(15)12-16-8-10-20-13-21-16/h2-3,5,7,15-16H,4,6,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyHLRLZUGGUSRCSN-HOTGVXAUSA-N
MW291.39 g/mol
LogP2.47
Rot. Bonds5

About (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine

(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine (PubChem CID 97317603) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine
PubChem CID97317603
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccccc1C[C@@H]1CCCN1C[C@@H]1CCOCO1
InChIInChI=1S/C17H25NO3/c1-19-17-7-3-2-5-14(17)11-15-6-4-9-18(15)12-16-8-10-20-13-21-16/h2-3,5,7,15-16H,4,6,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyHLRLZUGGUSRCSN-HOTGVXAUSA-N
XLogP2.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylmorpholine
CID 71935520
1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 94805864
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
N-[2-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 95249606
2-[(2-methoxyphenyl)methyl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 136579692
3-(1,5-dimethylpyrazol-4-yl)-5-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 99822044
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
1-[2-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine
CID 75030496
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 94816958
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673250
2-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-1H-benzimidazole
CID 133409910
3-[(2-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 106469193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine (CID 97317603) is (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine is COc1ccccc1C[C@@H]1CCCN1C[C@@H]1CCOCO1.
What is the InChIKey of (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is HLRLZUGGUSRCSN-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-19-17-7-3-2-5-14(17)11-15-6-4-9-18(15)12-16-8-10-20-13-21-16/h2-3,5,7,15-16H,4,6,8-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine?
(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 291.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-[(2-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 97317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).