cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid

C22H20N2O5 — CID 120678402

IUPACcis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H20N2O5/c25-19(23-16-8-6-15(10-16)22(28)29)14-7-9-17-18(11-14)21(27)24(20(17)26)12-13-4-2-1-3-5-13/h1-5,7,9,11,15-16H,6,8,10,12H2,(H,23,25)(H,28,29)/t15-,16+/m1/s1
InChIKeyDYACWMLLKAPNSC-CVEARBPZSA-N
MW392.41 g/mol
LogP2.47
Rot. Bonds5

About cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120678402) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120678402
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namecis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H20N2O5/c25-19(23-16-8-6-15(10-16)22(28)29)14-7-9-17-18(11-14)21(27)24(20(17)26)12-13-4-2-1-3-5-13/h1-5,7,9,11,15-16H,6,8,10,12H2,(H,23,25)(H,28,29)/t15-,16+/m1/s1
InChIKeyDYACWMLLKAPNSC-CVEARBPZSA-N
XLogP2.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119475030
cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678142
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105
2-benzyl-1,3-dioxo-N-(2-pyrrolidin-1-ylphenyl)isoindole-5-carboxamide
CID 55360543
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120678402) is cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-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(Cc1ccccc1)C2=O.
What is the InChIKey of cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is DYACWMLLKAPNSC-CVEARBPZSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-19(23-16-8-6-15(10-16)22(28)29)14-7-9-17-18(11-14)21(27)24(20(17)26)12-13-4-2-1-3-5-13/h1-5,7,9,11,15-16H,6,8,10,12H2,(H,23,25)(H,28,29)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).