1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone

C19H21ClN2O2 — CID 120742673

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESNC[C@@H]1CN(C(=O)COc2cccc(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O2/c20-16-7-4-8-17(9-16)24-13-19(23)22-11-15(10-21)18(12-22)14-5-2-1-3-6-14/h1-9,15,18H,10-13,21H2/t15-,18+/m1/s1
InChIKeyBQRDNVMOKKDMJN-QAPCUYQASA-N
MW344.84 g/mol
LogP2.92
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone (PubChem CID 120742673) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
PubChem CID120742673
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESNC[C@@H]1CN(C(=O)COc2cccc(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O2/c20-16-7-4-8-17(9-16)24-13-19(23)22-11-15(10-21)18(12-22)14-5-2-1-3-6-14/h1-9,15,18H,10-13,21H2/t15-,18+/m1/s1
InChIKeyBQRDNVMOKKDMJN-QAPCUYQASA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone
CID 120744738
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
3-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 120745161
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120742042
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120743069
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 120747954

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone (CID 120742673) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone is NC[C@@H]1CN(C(=O)COc2cccc(Cl)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The InChIKey is BQRDNVMOKKDMJN-QAPCUYQASA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-16-7-4-8-17(9-16)24-13-19(23)22-11-15(10-21)18(12-22)14-5-2-1-3-6-14/h1-9,15,18H,10-13,21H2/t15-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone has a molecular weight of 344.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 120742673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).