[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride

C21H33Cl2N3O2 — CID 154898067

IUPAC[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride
SMILESCOc1cccc([C@H]2CN(C3CCN(C(=O)C4CCC4)CC3)C[C@@H]2N)c1.Cl.Cl
InChIInChI=1S/C21H31N3O2.2ClH/c1-26-18-7-3-6-16(12-18)19-13-24(14-20(19)22)17-8-10-23(11-9-17)21(25)15-4-2-5-15;;/h3,6-7,12,15,17,19-20H,2,4-5,8-11,13-14,22H2,1H3;2*1H/t19-,20+;;/m1../s1
InChIKeyDEQYGBVJIJOIEO-AAYDIPMQSA-N
MW430.42 g/mol
LogP3.06
Rot. Bonds4

About [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride

[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride (PubChem CID 154898067) has the molecular formula C21H33Cl2N3O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride
PubChem CID154898067
Molecular FormulaC21H33Cl2N3O2
Molecular Weight430.42 g/mol
Exact Mass429.19
IUPAC Name[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride
SMILESCOc1cccc([C@H]2CN(C3CCN(C(=O)C4CCC4)CC3)C[C@@H]2N)c1.Cl.Cl
InChIInChI=1S/C21H31N3O2.2ClH/c1-26-18-7-3-6-16(12-18)19-13-24(14-20(19)22)17-8-10-23(11-9-17)21(25)15-4-2-5-15;;/h3,6-7,12,15,17,19-20H,2,4-5,8-11,13-14,22H2,1H3;2*1H/t19-,20+;;/m1../s1
InChIKeyDEQYGBVJIJOIEO-AAYDIPMQSA-N
XLogP3.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine;dihydrochloride
CID 154897459
cyclobutyl-[4-[(2R)-2-(3-methoxyphenyl)azetidine-1-carbonyl]piperidin-1-yl]methanone
CID 97206838
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
(4-cyclopropylpiperazin-1-yl)-[2-(3-methoxyphenyl)cyclopropyl]methanone
CID 71878323
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
(3-aminocyclohexyl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727471
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride?
The IUPAC name of [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride (CID 154898067) is [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride.
What is the SMILES notation for [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride?
The canonical SMILES for [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride is COc1cccc([C@H]2CN(C3CCN(C(=O)C4CCC4)CC3)C[C@@H]2N)c1.Cl.Cl.
What is the InChIKey of [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride?
The InChIKey is DEQYGBVJIJOIEO-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H31N3O2.2ClH/c1-26-18-7-3-6-16(12-18)19-13-24(14-20(19)22)17-8-10-23(11-9-17)21(25)15-4-2-5-15;;/h3,6-7,12,15,17,19-20H,2,4-5,8-11,13-14,22H2,1H3;2*1H/t19-,20+;;/m1../s1.
What are the key properties of [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride?
[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride has a molecular weight of 430.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride is sourced from PubChem (CID 154898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).