[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate

C16H24N2O3 — CID 163747615

IUPAC[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate
SMILESCOc1cc(N)ccc1N1CC[C@@H](OC(=O)CC(C)C)C1
InChIInChI=1S/C16H24N2O3/c1-11(2)8-16(19)21-13-6-7-18(10-13)14-5-4-12(17)9-15(14)20-3/h4-5,9,11,13H,6-8,10,17H2,1-3H3/t13-/m1/s1
InChIKeyLNFHRNNORBPHSS-CYBMUJFWSA-N
MW292.38 g/mol
LogP2.45
Rot. Bonds5

About [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate

[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate (PubChem CID 163747615) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate
PubChem CID163747615
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate
SMILESCOc1cc(N)ccc1N1CC[C@@H](OC(=O)CC(C)C)C1
InChIInChI=1S/C16H24N2O3/c1-11(2)8-16(19)21-13-6-7-18(10-13)14-5-4-12(17)9-15(14)20-3/h4-5,9,11,13H,6-8,10,17H2,1-3H3/t13-/m1/s1
InChIKeyLNFHRNNORBPHSS-CYBMUJFWSA-N
XLogP2.45
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
CID 90166108
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate?
The IUPAC name of [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate (CID 163747615) is [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate?
The canonical SMILES for [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate is COc1cc(N)ccc1N1CC[C@@H](OC(=O)CC(C)C)C1.
What is the InChIKey of [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate?
The InChIKey is LNFHRNNORBPHSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)8-16(19)21-13-6-7-18(10-13)14-5-4-12(17)9-15(14)20-3/h4-5,9,11,13H,6-8,10,17H2,1-3H3/t13-/m1/s1.
What are the key properties of [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate?
[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate is sourced from PubChem (CID 163747615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).