(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid

C17H18N2O4 — CID 119136464

IUPAC(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O4/c1-11-13-6-2-3-7-14(13)16(21)19(11)10-15(20)18-8-4-5-12(9-18)17(22)23/h2-3,6-7,12H,1,4-5,8-10H2,(H,22,23)/t12-/m0/s1
InChIKeyILQGOVBYVMOTKV-LBPRGKRZSA-N
MW314.34 g/mol
LogP1.44
Rot. Bonds3

About (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 119136464) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID119136464
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O4/c1-11-13-6-2-3-7-14(13)16(21)19(11)10-15(20)18-8-4-5-12(9-18)17(22)23/h2-3,6-7,12H,1,4-5,8-10H2,(H,22,23)/t12-/m0/s1
InChIKeyILQGOVBYVMOTKV-LBPRGKRZSA-N
XLogP1.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122113067
ethyl N-[1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidin-3-yl]carbamate
CID 55748074
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
CID 87030569
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
(3S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 99639011
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157247
(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 95389667

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid (CID 119136464) is (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid is C=C1c2ccccc2C(=O)N1CC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ILQGOVBYVMOTKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-13-6-2-3-7-14(13)16(21)19(11)10-15(20)18-8-4-5-12(9-18)17(22)23/h2-3,6-7,12H,1,4-5,8-10H2,(H,22,23)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).