1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

C17H26N2O2 — CID 164639187

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)15-11-19(12-16(15)18(2)3)17(20)9-10-21-4/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyRDYQYDWPTQACDJ-CVEARBPZSA-N
MW290.41 g/mol
LogP1.89
Rot. Bonds5

About 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 164639187) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID164639187
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)15-11-19(12-16(15)18(2)3)17(20)9-10-21-4/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyRDYQYDWPTQACDJ-CVEARBPZSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 164639187) is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is RDYQYDWPTQACDJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)15-11-19(12-16(15)18(2)3)17(20)9-10-21-4/h5-8,15-16H,9-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 290.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 164639187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).