5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C15H20N2O4 — CID 75481413

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c1CC(C(=O)O)NC2
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9-8-16-12(13(18)19)7-10(9)11/h4-6,12,16H,7-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyUDKUWOLAAGSLDS-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.13
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 75481413) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID75481413
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc2c1CC(C(=O)O)NC2
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9-8-16-12(13(18)19)7-10(9)11/h4-6,12,16H,7-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyUDKUWOLAAGSLDS-UHFFFAOYSA-N
XLogP2.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamate
CID 69419090
tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
CID 68933246
tert-butyl N-[2-(azetidin-2-ylmethyl)phenyl]carbamate
CID 84710803
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-(2-piperidin-2-ylphenyl)carbamate
CID 45357060
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydronaphthalene-2-carboxylate
CID 154684196
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 75481413) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)Nc1cccc2c1CC(C(=O)O)NC2.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is UDKUWOLAAGSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9-8-16-12(13(18)19)7-10(9)11/h4-6,12,16H,7-8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 75481413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).