[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone

C21H30N2O3 — CID 133125413

IUPAC[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](N)[C@H](C4CC4)C3)CCCC2)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-18-8-7-15(11-19(18)26-2)21(9-3-4-10-21)20(24)23-12-16(14-5-6-14)17(22)13-23/h7-8,11,14,16-17H,3-6,9-10,12-13,22H2,1-2H3/t16-,17+/m0/s1
InChIKeyZYGAFIQRUQSLJF-DLBZAZTESA-N
MW358.48 g/mol
LogP2.71
Rot. Bonds5

About [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone

[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone (PubChem CID 133125413) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone
PubChem CID133125413
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](N)[C@H](C4CC4)C3)CCCC2)cc1OC
InChIInChI=1S/C21H30N2O3/c1-25-18-8-7-15(11-19(18)26-2)21(9-3-4-10-21)20(24)23-12-16(14-5-6-14)17(22)13-23/h7-8,11,14,16-17H,3-6,9-10,12-13,22H2,1-2H3/t16-,17+/m0/s1
InChIKeyZYGAFIQRUQSLJF-DLBZAZTESA-N
XLogP2.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769774
[1-(3,4-dimethoxyphenyl)cyclopentyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 118794801
1-[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 119125744
2-[4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 120527779
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
1-[1-(3-methoxy-4-methylphenyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 119349942
[1-(3,4-dimethoxyphenyl)cyclopropyl]-(4-ethylpiperazin-1-yl)methanone
CID 110436742
(3R,4R)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979900
1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
CID 119415679
1-(4-cyclopropyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117405083
2-[(2R)-4-[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 125133752
1-(3,4-dimethoxyphenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)cyclopentane-1-carboxamide
CID 138999843

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone (CID 133125413) is [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone is COc1ccc(C2(C(=O)N3C[C@@H](N)[C@H](C4CC4)C3)CCCC2)cc1OC.
What is the InChIKey of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone?
The InChIKey is ZYGAFIQRUQSLJF-DLBZAZTESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-18-8-7-15(11-19(18)26-2)21(9-3-4-10-21)20(24)23-12-16(14-5-6-14)17(22)13-23/h7-8,11,14,16-17H,3-6,9-10,12-13,22H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone?
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[1-(3,4-dimethoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 133125413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).