1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride

C18H27ClN2O2 — CID 120746682

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
SMILESCC1CCC(CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)O1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-13-7-8-15(22-13)9-10-18(21)20-11-16(17(19)12-20)14-5-3-2-4-6-14;/h2-6,13,15-17H,7-12,19H2,1H3;1H/t13?,15?,16-,17+;/m0./s1
InChIKeyMKAIGAFQYXONEH-GQAYOCEHSA-N
MW338.88 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride (PubChem CID 120746682) 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]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
PubChem CID120746682
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
SMILESCC1CCC(CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)O1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-13-7-8-15(22-13)9-10-18(21)20-11-16(17(19)12-20)14-5-3-2-4-6-14;/h2-6,13,15-17H,7-12,19H2,1H3;1H/t13?,15?,16-,17+;/m0./s1
InChIKeyMKAIGAFQYXONEH-GQAYOCEHSA-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]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
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]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride (CID 120746682) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride is CC1CCC(CCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)O1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride?
The InChIKey is MKAIGAFQYXONEH-GQAYOCEHSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-13-7-8-15(22-13)9-10-18(21)20-11-16(17(19)12-20)14-5-3-2-4-6-14;/h2-6,13,15-17H,7-12,19H2,1H3;1H/t13?,15?,16-,17+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(5-methyloxolan-2-yl)propan-1-one;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]-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).