1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

C17H27ClN2O3 — CID 157023328

IUPAC1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](CN)N(C(C)=O)C2)cc1OC(C)C.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)22-17-8-13(5-6-16(17)21-4)14-7-15(9-18)19(10-14)12(3)20;/h5-6,8,11,14-15H,7,9-10,18H2,1-4H3;1H/t14-,15-;/m1./s1
InChIKeyODXREOLIKFNXHL-CTHHTMFSSA-N
MW342.87 g/mol
LogP2.57
Rot. Bonds5

About 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 157023328) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID157023328
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc([C@@H]2C[C@H](CN)N(C(C)=O)C2)cc1OC(C)C.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)22-17-8-13(5-6-16(17)21-4)14-7-15(9-18)19(10-14)12(3)20;/h5-6,8,11,14-15H,7,9-10,18H2,1-4H3;1H/t14-,15-;/m1./s1
InChIKeyODXREOLIKFNXHL-CTHHTMFSSA-N
XLogP2.57
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023344
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023346
methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate
CID 175189978
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate
CID 175608481
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclopropyl]ethanone
CID 43150284
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 157023328) is 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is COc1ccc([C@@H]2C[C@H](CN)N(C(C)=O)C2)cc1OC(C)C.Cl.
What is the InChIKey of 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is ODXREOLIKFNXHL-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-11(2)22-17-8-13(5-6-16(17)21-4)14-7-15(9-18)19(10-14)12(3)20;/h5-6,8,11,14-15H,7,9-10,18H2,1-4H3;1H/t14-,15-;/m1./s1.
What are the key properties of 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 157023328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).