ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate

C20H30N2O3 — CID 71661376

IUPACethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate
SMILESCCOC(=O)CC(CCCCNc1ccccc1C=O)N1CCCC1
InChIInChI=1S/C20H30N2O3/c1-2-25-20(24)15-18(22-13-7-8-14-22)10-5-6-12-21-19-11-4-3-9-17(19)16-23/h3-4,9,11,16,18,21H,2,5-8,10,12-15H2,1H3
InChIKeyDGOQTEQQAANQGX-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.50
Rot. Bonds11

About ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate

ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate (PubChem CID 71661376) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate
PubChem CID71661376
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate
SMILESCCOC(=O)CC(CCCCNc1ccccc1C=O)N1CCCC1
InChIInChI=1S/C20H30N2O3/c1-2-25-20(24)15-18(22-13-7-8-14-22)10-5-6-12-21-19-11-4-3-9-17(19)16-23/h3-4,9,11,16,18,21H,2,5-8,10,12-15H2,1H3
InChIKeyDGOQTEQQAANQGX-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-(2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-4-yl)-3-pyrrolidin-1-ylheptanoate
CID 71661377
ethyl 3-(azepan-1-yl)hexanoate
CID 64528200
2-[4-(butylamino)butylamino]benzaldehyde
CID 56992730
ethyl 3-morpholin-4-yl-5-phenylpentanoate
CID 64528218
2-(3-fluoropropylamino)benzaldehyde
CID 84657874
butyl 6-amino-3-pyrrolidin-1-ylhexanoate
CID 66819869
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
2-hydroxy-3-(pentylamino)benzaldehyde
CID 88730085
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate
CID 70505593

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate?
The IUPAC name of ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate (CID 71661376) is ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate.
What is the SMILES notation for ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate?
The canonical SMILES for ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate is CCOC(=O)CC(CCCCNc1ccccc1C=O)N1CCCC1.
What is the InChIKey of ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate?
The InChIKey is DGOQTEQQAANQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-25-20(24)15-18(22-13-7-8-14-22)10-5-6-12-21-19-11-4-3-9-17(19)16-23/h3-4,9,11,16,18,21H,2,5-8,10,12-15H2,1H3.
What are the key properties of ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate?
ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate has a molecular weight of 346.47 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-formylanilino)-3-pyrrolidin-1-ylheptanoate is sourced from PubChem (CID 71661376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).