(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H17NO4 — CID 688307

IUPAC(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1
InChIKeyYWVQGUBCAUFBCP-INIZCTEOSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds3

About (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 688307) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID688307
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1
InChIKeyYWVQGUBCAUFBCP-INIZCTEOSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 87183
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 98996
benzyl (1R)-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9819835
benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10043529
2-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 44287976
{6-Oxo-6-[(S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-hexyl}-carbamic acid benzyl ester
CID 44358310
(S,S)-2-[2-(1-Ethoxycarbonyl-3-phenyl-propoxy)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 44459680
(S)-1-N-Cbz-Pipecolinic acid
CID 688345
(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid
CID 688346
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689

Frequently Asked Questions

What is the IUPAC name of (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 688307) is (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YWVQGUBCAUFBCP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 688307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).