2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C17H26N2O2 — CID 76894813

IUPAC2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)C(N)C(C)(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)15(18)16(20)19-10-6-9-14(19)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15H,6,9-10,18H2,1-4H3
InChIKeyDJRXOIQDMJJJKZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.73
Rot. Bonds3

About 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 76894813) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID76894813
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)C(N)C(C)(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)15(18)16(20)19-10-6-9-14(19)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15H,6,9-10,18H2,1-4H3
InChIKeyDJRXOIQDMJJJKZ-UHFFFAOYSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 60938999
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60939455
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
(2-iodophenyl)-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51929591
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273
5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
(2R)-2-imidazol-1-yl-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94117679
N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46633074

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 76894813) is 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc(C2CCCN2C(=O)C(N)C(C)(C)C)c1.
What is the InChIKey of 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DJRXOIQDMJJJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)15(18)16(20)19-10-6-9-14(19)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15H,6,9-10,18H2,1-4H3.
What are the key properties of 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 76894813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).