2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H17NO3 — CID 122107356

IUPAC2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC12CC2
InChIInChI=1S/C16H17NO3/c18-14(12-8-16(12)5-6-16)17-9-11-4-2-1-3-10(11)7-13(17)15(19)20/h1-4,12-13H,5-9H2,(H,19,20)
InChIKeyPXXTYVCQKGWYMX-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.82
Rot. Bonds2

About 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 122107356) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID122107356
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC12CC2
InChIInChI=1S/C16H17NO3/c18-14(12-8-16(12)5-6-16)17-9-11-4-2-1-3-10(11)7-13(17)15(19)20/h1-4,12-13H,5-9H2,(H,19,20)
InChIKeyPXXTYVCQKGWYMX-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
(3S)-2-[2-(1-aminocyclobutyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895601
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 81172948
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104979068
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568

Frequently Asked Questions

What is the IUPAC name of 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 122107356) is 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)C1CC12CC2.
What is the InChIKey of 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PXXTYVCQKGWYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14(12-8-16(12)5-6-16)17-9-11-4-2-1-3-10(11)7-13(17)15(19)20/h1-4,12-13H,5-9H2,(H,19,20).
What are the key properties of 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 122107356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).