1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone

C20H30N2O2 — CID 97336680

IUPAC1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CC(NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)C[C@H](C)O1
InChIInChI=1S/C20H30N2O2/c1-15-10-19(11-16(2)24-15)21-13-18-8-9-22(14-18)20(23)12-17-6-4-3-5-7-17/h3-7,15-16,18-19,21H,8-14H2,1-2H3/t15-,16+,18-,19?/m0/s1
InChIKeyWZWUYVIGQMITLP-GKMDZDJDSA-N
MW330.47 g/mol
LogP2.62
Rot. Bonds5

About 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone

1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 97336680) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID97336680
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESC[C@@H]1CC(NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)C[C@H](C)O1
InChIInChI=1S/C20H30N2O2/c1-15-10-19(11-16(2)24-15)21-13-18-8-9-22(14-18)20(23)12-17-6-4-3-5-7-17/h3-7,15-16,18-19,21H,8-14H2,1-2H3/t15-,16+,18-,19?/m0/s1
InChIKeyWZWUYVIGQMITLP-GKMDZDJDSA-N
XLogP2.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701
N-benzyl-2-[1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 91907622
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-2-phenylacetamide
CID 51160848
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-phenylphenyl)ethanone
CID 973340

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone (CID 97336680) is 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone is C[C@@H]1CC(NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)C[C@H](C)O1.
What is the InChIKey of 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is WZWUYVIGQMITLP-GKMDZDJDSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-10-19(11-16(2)24-15)21-13-18-8-9-22(14-18)20(23)12-17-6-4-3-5-7-17/h3-7,15-16,18-19,21H,8-14H2,1-2H3/t15-,16+,18-,19?/m0/s1.
What are the key properties of 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 330.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[[(2R,6S)-2,6-dimethyloxan-4-yl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 97336680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).