1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C15H18N2O3 — CID 115450667

IUPAC1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O3/c18-13(17-9-15(5-6-15)14(19)20)12-7-10-3-1-2-4-11(10)8-16-12/h1-4,12,16H,5-9H2,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyYIQBEPQVCWGZLX-GFCCVEGCSA-N
MW274.32 g/mol
LogP0.68
Rot. Bonds4

About 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450667) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450667
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O3/c18-13(17-9-15(5-6-15)14(19)20)12-7-10-3-1-2-4-11(10)8-16-12/h1-4,12,16H,5-9H2,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyYIQBEPQVCWGZLX-GFCCVEGCSA-N
XLogP0.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(3R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115454960
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81433506
N-[(1-cyclopropylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104872753
N-[(1-propan-2-ylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119333912
N-[(1-propylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103798159
N-[(1-propylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119345531
(3R)-N-[(3-hydroxyoxolan-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106101517
(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 114155622
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
N-[(2,2-dimethylcyclopropyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103796884
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630

Frequently Asked Questions

What is the IUPAC name of 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115450667) is 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is YIQBEPQVCWGZLX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-13(17-9-15(5-6-15)14(19)20)12-7-10-3-1-2-4-11(10)8-16-12/h1-4,12,16H,5-9H2,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).