2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid

C16H20N2O3 — CID 104558779

IUPAC2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc3c2CCNC3)CCC1
InChIInChI=1S/C16H20N2O3/c19-14(20)9-16(6-2-7-16)18-15(21)13-4-1-3-11-10-17-8-5-12(11)13/h1,3-4,17H,2,5-10H2,(H,18,21)(H,19,20)
InChIKeyQXKKHOLZNDTZHJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.46
Rot. Bonds4

About 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid

2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid (PubChem CID 104558779) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid
PubChem CID104558779
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc3c2CCNC3)CCC1
InChIInChI=1S/C16H20N2O3/c19-14(20)9-16(6-2-7-16)18-15(21)13-4-1-3-11-10-17-8-5-12(11)13/h1,3-4,17H,2,5-10H2,(H,18,21)(H,19,20)
InChIKeyQXKKHOLZNDTZHJ-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(hydroxymethyl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558513
2-[1-(2,3-dihydro-1H-indene-4-carbonylamino)cyclobutyl]acetic acid
CID 120686820
2-[4-(2,3-dihydro-1H-indene-4-carbonylamino)oxan-4-yl]acetic acid
CID 120686745
N-[(1-methylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558596
2-[1-[(3-hydroxy-2-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 82826485
2-[1-[(2-fluoro-3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 81480559
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-[1-(methoxymethyl)cyclobutyl]-2,3-dihydro-1H-indene-4-carboxamide
CID 126798197
2-[1-[(3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 79848230
N-(3,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558842
2-[1-[[4-(aminomethyl)benzoyl]amino]cyclobutyl]acetic acid
CID 79845339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid (CID 104558779) is 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)c2cccc3c2CCNC3)CCC1.
What is the InChIKey of 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid?
The InChIKey is QXKKHOLZNDTZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14(20)9-16(6-2-7-16)18-15(21)13-4-1-3-11-10-17-8-5-12(11)13/h1,3-4,17H,2,5-10H2,(H,18,21)(H,19,20).
What are the key properties of 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid?
2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)cyclobutyl]acetic acid is sourced from PubChem (CID 104558779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).