(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C15H21NO3 — CID 67271341

IUPAC(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1c2ccccc2CC(CO)N1C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)13-12-7-5-4-6-10(12)8-11(9-17)16(13)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11?,13-/m0/s1
InChIKeyWPRSXPWYWIKYJT-YUZLPWPTSA-N
MW263.34 g/mol
LogP2.67
Rot. Bonds1

About (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 67271341) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID67271341
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1c2ccccc2CC(CO)N1C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)13-12-7-5-4-6-10(12)8-11(9-17)16(13)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11?,13-/m0/s1
InChIKeyWPRSXPWYWIKYJT-YUZLPWPTSA-N
XLogP2.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 126613299
3-tert-butyl-1-fluoro-1-(hydroxymethyl)-3,4-dihydroisoquinoline-2-carboxylic acid
CID 172810026
[(2R)-1-tert-butyl-2,3-dihydroindol-2-yl]methanol
CID 68984738
(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 138694463
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
CID 146435754
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
[(8S,13bS)-5-methyl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazolin-8-yl]methanol
CID 134844392
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056

Frequently Asked Questions

What is the IUPAC name of (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 67271341) is (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)[C@@H]1c2ccccc2CC(CO)N1C(=O)O.
What is the InChIKey of (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is WPRSXPWYWIKYJT-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)13-12-7-5-4-6-10(12)8-11(9-17)16(13)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11?,13-/m0/s1.
What are the key properties of (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 67271341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).