1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone

C19H28N2O3 — CID 128989732

IUPAC1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-23-18-11-17(12-20-9-5-6-10-20)21(13-18)19(22)15-24-14-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18-/m0/s1
InChIKeyQUKZPPQNJUGDIR-ROUUACIJSA-N
MW332.44 g/mol
LogP1.91
Rot. Bonds7

About 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 128989732) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID128989732
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-23-18-11-17(12-20-9-5-6-10-20)21(13-18)19(22)15-24-14-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18-/m0/s1
InChIKeyQUKZPPQNJUGDIR-ROUUACIJSA-N
XLogP1.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94819194
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 128984916
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301
5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 126839402
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 128989764
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128983901
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 128989784
2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128985159
2-phenylmethoxy-1-[5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 91495887
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 128989723
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
N-phenyl-N-[1-[[1-(2-phenylacetyl)-4-(2-phenylmethoxyacetyl)-1,4-diazepan-2-yl]methyl]piperidin-4-yl]propanamide
CID 102020658

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 128989732) is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone is CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)COCc2ccccc2)C1.
What is the InChIKey of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is QUKZPPQNJUGDIR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-18-11-17(12-20-9-5-6-10-20)21(13-18)19(22)15-24-14-16-7-3-2-4-8-16/h2-4,7-8,17-18H,5-6,9-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 332.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 128989732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).