[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone

C21H22F2N2O — CID 120741849

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
SMILESNC[C@@H]1CN(C(=O)C2CC2c2c(F)cccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c22-18-7-4-8-19(23)20(18)15-9-16(15)21(26)25-11-14(10-24)17(12-25)13-5-2-1-3-6-13/h1-8,14-17H,9-12,24H2/t14-,15?,16?,17+/m1/s1
InChIKeyNRWDNZIMIUYJFM-VXLLPVPCSA-N
MW356.42 g/mol
LogP3.27
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone (PubChem CID 120741849) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
PubChem CID120741849
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
SMILESNC[C@@H]1CN(C(=O)C2CC2c2c(F)cccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c22-18-7-4-8-19(23)20(18)15-9-16(15)21(26)25-11-14(10-24)17(12-25)13-5-2-1-3-6-13/h1-8,14-17H,9-12,24H2/t14-,15?,16?,17+/m1/s1
InChIKeyNRWDNZIMIUYJFM-VXLLPVPCSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120741921
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 120741833
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 120743423
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]-3,3-dimethylbutan-1-one
CID 120744952
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
CID 120742248
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
CID 120744511
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 120744915
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone (CID 120741849) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone is NC[C@@H]1CN(C(=O)C2CC2c2c(F)cccc2F)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone?
The InChIKey is NRWDNZIMIUYJFM-VXLLPVPCSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-18-7-4-8-19(23)20(18)15-9-16(15)21(26)25-11-14(10-24)17(12-25)13-5-2-1-3-6-13/h1-8,14-17H,9-12,24H2/t14-,15?,16?,17+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone has a molecular weight of 356.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 120741849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).