cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

C20H22N2O6 — CID 120678142

IUPACcis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C20H22N2O6/c23-17(21-13-5-3-12(8-13)20(26)27)11-4-6-15-16(9-11)19(25)22(18(15)24)10-14-2-1-7-28-14/h4,6,9,12-14H,1-3,5,7-8,10H2,(H,21,23)(H,26,27)/t12-,13+,14?/m1/s1
InChIKeyNJHKOJUEQYSJGN-AMIUJLCOSA-N
MW386.40 g/mol
LogP1.44
Rot. Bonds5

About cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678142) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678142
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namecis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C20H22N2O6/c23-17(21-13-5-3-12(8-13)20(26)27)11-4-6-15-16(9-11)19(25)22(18(15)24)10-14-2-1-7-28-14/h4,6,9,12-14H,1-3,5,7-8,10H2,(H,21,23)(H,26,27)/t12-,13+,14?/m1/s1
InChIKeyNJHKOJUEQYSJGN-AMIUJLCOSA-N
XLogP1.44
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119456231
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678142) is cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is NJHKOJUEQYSJGN-AMIUJLCOSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-17(21-13-5-3-12(8-13)20(26)27)11-4-6-15-16(9-11)19(25)22(18(15)24)10-14-2-1-7-28-14/h4,6,9,12-14H,1-3,5,7-8,10H2,(H,21,23)(H,26,27)/t12-,13+,14?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).