(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

C10H11NO2 — CID 130739668

IUPAC(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESCc1cccc2c1[C@@H](C(=O)O)NC2
InChIInChI=1S/C10H11NO2/c1-6-3-2-4-7-5-11-9(8(6)7)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyZRCQISXFSUYODX-VIFPVBQESA-N
MW177.20 g/mol
LogP1.22
Rot. Bonds1

About (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 130739668) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID130739668
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESCc1cccc2c1[C@@H](C(=O)O)NC2
InChIInChI=1S/C10H11NO2/c1-6-3-2-4-7-5-11-9(8(6)7)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyZRCQISXFSUYODX-VIFPVBQESA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130707262
2-(7-methyl-2,3-dihydro-1H-isoindol-1-yl)phenol
CID 84735718
4-oxo-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
CID 87801602
5-methyl-N-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 82584358
(3S)-3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130650466
3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130040150
N,N,5-trimethyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 82584338
methyl 5-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
CID 82585288
8-methyl-1,2,3,4-tetrahydro-2,6-naphthyridine-1-carboxylic acid
CID 82402785
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
2-(7-methyl-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 82125541
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836

Frequently Asked Questions

What is the IUPAC name of (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 130739668) is (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is Cc1cccc2c1[C@@H](C(=O)O)NC2.
What is the InChIKey of (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is ZRCQISXFSUYODX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-3-2-4-7-5-11-9(8(6)7)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 130739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).