1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone

C16H24N2O2 — CID 120748544

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-2-3-9-20-12-16(19)18-10-14(15(17)11-18)13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,17H2,1H3/t14-,15+/m0/s1
InChIKeyMHJISUVFSDHNNZ-LSDHHAIUSA-N
MW276.38 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone (PubChem CID 120748544) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
PubChem CID120748544
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
SMILESCCCCOCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-2-3-9-20-12-16(19)18-10-14(15(17)11-18)13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,17H2,1H3/t14-,15+/m0/s1
InChIKeyMHJISUVFSDHNNZ-LSDHHAIUSA-N
XLogP1.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 120746836
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 120746345
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
CID 120746141

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone (CID 120748544) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone is CCCCOCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone?
The InChIKey is MHJISUVFSDHNNZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-9-20-12-16(19)18-10-14(15(17)11-18)13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12,17H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone has a molecular weight of 276.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone is sourced from PubChem (CID 120748544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).