1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride

C18H27ClN2O2 — CID 120747939

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COC2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2.ClH/c19-17-12-20(11-16(17)14-7-3-1-4-8-14)18(21)13-22-15-9-5-2-6-10-15;/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;1H/t16-,17+;/m0./s1
InChIKeyFZWXQAVURKTBAI-MCJVGQIASA-N
MW338.88 g/mol
LogP2.71
Rot. Bonds4

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride (PubChem CID 120747939) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
PubChem CID120747939
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COC2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2.ClH/c19-17-12-20(11-16(17)14-7-3-1-4-8-14)18(21)13-22-15-9-5-2-6-10-15;/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;1H/t16-,17+;/m0./s1
InChIKeyFZWXQAVURKTBAI-MCJVGQIASA-N
XLogP2.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
CID 120746141
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-phenylethoxy)ethanone;hydrochloride
CID 120746836
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
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-cyclopentylsulfonylethanone
CID 120746375
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
CID 120743470
(2S,3S)-1-(2-cyclopentyloxyacetyl)-3-phenylazetidine-2-carboxylic acid
CID 167963736
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-(2-ethoxyphenoxy)ethanone
CID 120750346

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride (CID 120747939) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)COC2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride?
The InChIKey is FZWXQAVURKTBAI-MCJVGQIASA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c19-17-12-20(11-16(17)14-7-3-1-4-8-14)18(21)13-22-15-9-5-2-6-10-15;/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2;1H/t16-,17+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 2.71, 4 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-cyclohexyloxyethanone;hydrochloride is sourced from PubChem (CID 120747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).