butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H21NO3 — CID 145027243

IUPACbutyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C15H21NO3/c1-2-3-8-19-15(18)16-10-13-7-5-4-6-12(13)9-14(16)11-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyIXENJXJFXFLUEJ-AWEZNQCLSA-N
MW263.34 g/mol
LogP2.34
Rot. Bonds4

About butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 145027243) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebutyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID145027243
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebutyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C15H21NO3/c1-2-3-8-19-15(18)16-10-13-7-5-4-6-12(13)9-14(16)11-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyIXENJXJFXFLUEJ-AWEZNQCLSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 145027243) is butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOC(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IXENJXJFXFLUEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-8-19-15(18)16-10-13-7-5-4-6-12(13)9-14(16)11-17/h4-7,14,17H,2-3,8-11H2,1H3/t14-/m0/s1.
What are the key properties of butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 145027243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).