1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone

C17H25N3O — CID 90654148

IUPAC1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C17H25N3O/c1-19(2)14-8-9-20(12-14)17(21)11-18-16-10-15(16)13-6-4-3-5-7-13/h3-7,14-16,18H,8-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyJVXIYDJULSGMQC-OAGGEKHMSA-N
MW287.41 g/mol
LogP1.29
Rot. Bonds5

About 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone

1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone (PubChem CID 90654148) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
PubChem CID90654148
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C17H25N3O/c1-19(2)14-8-9-20(12-14)17(21)11-18-16-10-15(16)13-6-4-3-5-7-13/h3-7,14-16,18H,8-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyJVXIYDJULSGMQC-OAGGEKHMSA-N
XLogP1.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone?
The IUPAC name of 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone (CID 90654148) is 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone.
What is the SMILES notation for 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone?
The canonical SMILES for 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone is CN(C)[C@@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone?
The InChIKey is JVXIYDJULSGMQC-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19(2)14-8-9-20(12-14)17(21)11-18-16-10-15(16)13-6-4-3-5-7-13/h3-7,14-16,18H,8-12H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone?
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone has a molecular weight of 287.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone is sourced from PubChem (CID 90654148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).