[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride

C13H17ClF2N2O3 — CID 119413193

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
SMILESCOc1cccc(C(=O)N2CC[C@@H](N)C2)c1OC(F)F.Cl
InChIInChI=1S/C13H16F2N2O3.ClH/c1-19-10-4-2-3-9(11(10)20-13(14)15)12(18)17-6-5-8(16)7-17;/h2-4,8,13H,5-7,16H2,1H3;1H/t8-;/m1./s1
InChIKeyLEOSHVOZMBVFJO-DDWIOCJRSA-N
MW322.74 g/mol
LogP1.89
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride (PubChem CID 119413193) has the molecular formula C13H17ClF2N2O3 and a molecular weight of 322.74 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
PubChem CID119413193
Molecular FormulaC13H17ClF2N2O3
Molecular Weight322.74 g/mol
Exact Mass322.09
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
SMILESCOc1cccc(C(=O)N2CC[C@@H](N)C2)c1OC(F)F.Cl
InChIInChI=1S/C13H16F2N2O3.ClH/c1-19-10-4-2-3-9(11(10)20-13(14)15)12(18)17-6-5-8(16)7-17;/h2-4,8,13H,5-7,16H2,1H3;1H/t8-;/m1./s1
InChIKeyLEOSHVOZMBVFJO-DDWIOCJRSA-N
XLogP1.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(difluoromethoxy)-3-methoxybenzoyl]piperidine-3-carboxamide
CID 94870214
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
[4-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 78848632
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 55510978
[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
[(3R)-3-aminopyrrolidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone
CID 119409468
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride (CID 119413193) is [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride is COc1cccc(C(=O)N2CC[C@@H](N)C2)c1OC(F)F.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride?
The InChIKey is LEOSHVOZMBVFJO-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H16F2N2O3.ClH/c1-19-10-4-2-3-9(11(10)20-13(14)15)12(18)17-6-5-8(16)7-17;/h2-4,8,13H,5-7,16H2,1H3;1H/t8-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride has a molecular weight of 322.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride is sourced from PubChem (CID 119413193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).