ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

C26H31N3O3 — CID 46937085

IUPACethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C(N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1
InChIInChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
InChIKeyLOYXUXZQQVEADT-ZEQRLZLVSA-N
MW433.55 g/mol
LogP3.39
Rot. Bonds8

About ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate

ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 46937085) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
PubChem CID46937085
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C(N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1
InChIInChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
InChIKeyLOYXUXZQQVEADT-ZEQRLZLVSA-N
XLogP3.39
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
CID 139911484
ethyl 3-[6-(aminomethyl)-1-benzofuran-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 10454142
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
(2S)-3-[7-(N-benzoylcarbamimidoyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 139911493
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
ethyl 3-(6-carbamimidoyl-1-benzofuran-3-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074126
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(3R)-3-(4-propan-2-ylphenoxy)pyrrolidine
CID 26192167
ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate
CID 139911491
(2S)-3-[7-amino-1-(hydroxyiminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 142676427
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
2-(4-pyrrolidin-3-yloxyphenyl)acetohydrazide
CID 144892065

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (CID 46937085) is ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is CCOC(=O)[C@@H](Cc1ccc2ccc(C(N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1.
What is the InChIKey of ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The InChIKey is LOYXUXZQQVEADT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1.
What are the key properties of ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 433.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 46937085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).