4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride

C16H22ClN3O2 — CID 120746954

IUPAC4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
SMILESCN1CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1=O.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-18-8-12(7-15(18)20)16(21)19-9-13(14(17)10-19)11-5-3-2-4-6-11;/h2-6,12-14H,7-10,17H2,1H3;1H/t12?,13-,14+;/m0./s1
InChIKeyCRQXRQOEQZFPQR-UQOMOVTASA-N
MW323.82 g/mol
LogP0.84
Rot. Bonds2

About 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride (PubChem CID 120746954) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
PubChem CID120746954
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
SMILESCN1CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1=O.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-18-8-12(7-15(18)20)16(21)19-9-13(14(17)10-19)11-5-3-2-4-6-11;/h2-6,12-14H,7-10,17H2,1H3;1H/t12?,13-,14+;/m0./s1
InChIKeyCRQXRQOEQZFPQR-UQOMOVTASA-N
XLogP0.84
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 120749928
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one;hydrochloride
CID 120742550
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120747956
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one;hydrochloride
CID 120748845
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120745916
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride (CID 120746954) is 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride is CN1CC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1=O.Cl.
What is the InChIKey of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride?
The InChIKey is CRQXRQOEQZFPQR-UQOMOVTASA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-18-8-12(7-15(18)20)16(21)19-9-13(14(17)10-19)11-5-3-2-4-6-11;/h2-6,12-14H,7-10,17H2,1H3;1H/t12?,13-,14+;/m0./s1.
What are the key properties of 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride?
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120746954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).