(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 81172948

IUPAC(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNC1(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CCC1
InChIInChI=1S/C15H18N2O3/c16-15(6-3-7-15)14(20)17-9-11-5-2-1-4-10(11)8-12(17)13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1
InChIKeyYVYPSSCLKIKBNW-GFCCVEGCSA-N
MW274.32 g/mol
LogP0.91
Rot. Bonds2

About (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 81172948) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID81172948
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNC1(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CCC1
InChIInChI=1S/C15H18N2O3/c16-15(6-3-7-15)14(20)17-9-11-5-2-1-4-10(11)8-12(17)13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1
InChIKeyYVYPSSCLKIKBNW-GFCCVEGCSA-N
XLogP0.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-[2-(1-aminocyclobutyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895601
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 81172948) is (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is NC1(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CCC1.
What is the InChIKey of (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YVYPSSCLKIKBNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-15(6-3-7-15)14(20)17-9-11-5-2-1-4-10(11)8-12(17)13(18)19/h1-2,4-5,12H,3,6-9,16H2,(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 81172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).