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

C18H28N2O2 — CID 164641548

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-5-22-11-10-18(21)20-12-16(17(13-20)19(3)4)15-8-6-14(2)7-9-15/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFBOBQAXUUZFWRL-SJORKVTESA-N
MW304.43 g/mol
LogP2.28
Rot. Bonds6

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

1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one (PubChem CID 164641548) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one
PubChem CID164641548
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](c2ccc(C)cc2)[C@@H](N(C)C)C1
InChIInChI=1S/C18H28N2O2/c1-5-22-11-10-18(21)20-12-16(17(13-20)19(3)4)15-8-6-14(2)7-9-15/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFBOBQAXUUZFWRL-SJORKVTESA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-ethoxypropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one (CID 164641548) is 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one is CCOCCC(=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-ethoxypropan-1-one?
The InChIKey is FBOBQAXUUZFWRL-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-22-11-10-18(21)20-12-16(17(13-20)19(3)4)15-8-6-14(2)7-9-15/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-ethoxypropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.28, 6 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-ethoxypropan-1-one is sourced from PubChem (CID 164641548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).