1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid

C16H20N2O3 — CID 115445872

IUPAC1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)C1CNCc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-14(18-10-16(15(20)21)6-3-7-16)13-9-17-8-11-4-1-2-5-12(11)13/h1-2,4-5,13,17H,3,6-10H2,(H,18,19)(H,20,21)
InChIKeyXZKUZWMOYKDHDC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.24
Rot. Bonds4

About 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid

1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445872) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115445872
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)C1CNCc2ccccc21
InChIInChI=1S/C16H20N2O3/c19-14(18-10-16(15(20)21)6-3-7-16)13-9-17-8-11-4-1-2-5-12(11)13/h1-2,4-5,13,17H,3,6-10H2,(H,18,19)(H,20,21)
InChIKeyXZKUZWMOYKDHDC-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406
N-(cyclobutylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260937
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260988
N-prop-2-ynyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260647
N-(2-methoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 104761331
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)butanoic acid
CID 107836320
1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450667
N-(3-amino-2-hydroxy-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106175930
N-(3-cyclopentylpropyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106011603
N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 106236142
2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)ethyl carbamate
CID 83210191
N-(2,2-dimethylbutyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 103461461

Frequently Asked Questions

What is the IUPAC name of 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid (CID 115445872) is 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)C1CNCc2ccccc21.
What is the InChIKey of 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XZKUZWMOYKDHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14(18-10-16(15(20)21)6-3-7-16)13-9-17-8-11-4-1-2-5-12(11)13/h1-2,4-5,13,17H,3,6-10H2,(H,18,19)(H,20,21).
What are the key properties of 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).