(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H19NO4 — CID 96968919

IUPAC(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyWMNIWMKVBYZQNH-GFCCVEGCSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds1

About (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 96968919) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID96968919
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyWMNIWMKVBYZQNH-GFCCVEGCSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
CID 71305662
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
methyl 2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 22466238
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 96968919) is (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccccc2[C@H](C(=O)O)C1.
What is the InChIKey of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is WMNIWMKVBYZQNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-10-6-4-5-7-11(10)12(9-16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 96968919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).