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

C16H23ClN2O2 — CID 120750141

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COCC2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2.ClH/c17-15-9-18(16(19)11-20-10-12-6-7-12)8-14(15)13-4-2-1-3-5-13;/h1-5,12,14-15H,6-11,17H2;1H/t14-,15+;/m0./s1
InChIKeyNGLGOFWSMJZUDV-LDXVYITESA-N
MW310.82 g/mol
LogP1.79
Rot. Bonds5

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride (PubChem CID 120750141) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
PubChem CID120750141
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)COCC2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2.ClH/c17-15-9-18(16(19)11-20-10-12-6-7-12)8-14(15)13-4-2-1-3-5-13;/h1-5,12,14-15H,6-11,17H2;1H/t14-,15+;/m0./s1
InChIKeyNGLGOFWSMJZUDV-LDXVYITESA-N
XLogP1.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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-cyclohexyloxyethanone;hydrochloride
CID 120747939
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-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
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
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]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride (CID 120750141) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)COCC2CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride?
The InChIKey is NGLGOFWSMJZUDV-LDXVYITESA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c17-15-9-18(16(19)11-20-10-12-6-7-12)8-14(15)13-4-2-1-3-5-13;/h1-5,12,14-15H,6-11,17H2;1H/t14-,15+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 1.79, 5 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-(cyclopropylmethoxy)ethanone;hydrochloride is sourced from PubChem (CID 120750141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).