ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate

C16H19N3O2 — CID 64580122

IUPACethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn2ccccc2c1C#N
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)7-5-8-18-11-13-12-19-9-4-3-6-15(19)14(13)10-17/h3-4,6,9,12,18H,2,5,7-8,11H2,1H3
InChIKeyYTPKSUGHHRLBNT-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.24
Rot. Bonds7

About ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate

ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate (PubChem CID 64580122) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
PubChem CID64580122
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cn2ccccc2c1C#N
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)7-5-8-18-11-13-12-19-9-4-3-6-15(19)14(13)10-17/h3-4,6,9,12,18H,2,5,7-8,11H2,1H3
InChIKeyYTPKSUGHHRLBNT-UHFFFAOYSA-N
XLogP2.24
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
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ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364
2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
CID 79812717
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
2-[(1-cyanoindolizin-2-yl)methyl-methylamino]-N,N-diethylacetamide
CID 51075149
ethyl 4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylamino]butanoate
CID 64580281
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate (CID 64580122) is ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cn2ccccc2c1C#N.
What is the InChIKey of ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate?
The InChIKey is YTPKSUGHHRLBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)7-5-8-18-11-13-12-19-9-4-3-6-15(19)14(13)10-17/h3-4,6,9,12,18H,2,5,7-8,11H2,1H3.
What are the key properties of ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate?
ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate has a molecular weight of 285.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate is sourced from PubChem (CID 64580122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).