1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C18H28N2O2 — CID 164632809

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCC(C)[C@H]1CN(C(=O)COCc2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C18H28N2O2/c1-14(2)16-10-20(11-17(16)19(3)4)18(21)13-22-12-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyTWAJIPHGJDQBQI-SJORKVTESA-N
MW304.43 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 164632809) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID164632809
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCC(C)[C@H]1CN(C(=O)COCc2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C18H28N2O2/c1-14(2)16-10-20(11-17(16)19(3)4)18(21)13-22-12-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyTWAJIPHGJDQBQI-SJORKVTESA-N
XLogP2.25
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 ≤ 52.25
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-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 164632809) is 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone is CC(C)[C@H]1CN(C(=O)COCc2ccccc2)C[C@@H]1N(C)C.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is TWAJIPHGJDQBQI-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(2)16-10-20(11-17(16)19(3)4)18(21)13-22-12-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 304.43 g/mol, XLogP of 2.25, 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-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 164632809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).