ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate

C16H22N2O3 — CID 104896592

IUPACethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O3/c1-2-21-15(19)8-5-9-17-16(20)14-10-12-6-3-4-7-13(12)11-18-14/h3-4,6-7,14,18H,2,5,8-11H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyWEUQUVMCWLHRGC-AWEZNQCLSA-N
MW290.36 g/mol
LogP1.16
Rot. Bonds6

About ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate

ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate (PubChem CID 104896592) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
PubChem CID104896592
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O3/c1-2-21-15(19)8-5-9-17-16(20)14-10-12-6-3-4-7-13(12)11-18-14/h3-4,6-7,14,18H,2,5,8-11H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyWEUQUVMCWLHRGC-AWEZNQCLSA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dihydro-1H-indene-2-carbonylamino)butanoate
CID 106703117
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
(3S)-N-(3-propoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896803
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(3S)-N-[3-oxo-3-(propylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896424
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate (CID 104896592) is ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The InChIKey is WEUQUVMCWLHRGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-15(19)8-5-9-17-16(20)14-10-12-6-3-4-7-13(12)11-18-14/h3-4,6-7,14,18H,2,5,8-11H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate has a molecular weight of 290.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate is sourced from PubChem (CID 104896592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).