(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H22N2O6 — CID 120681885

IUPAC(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(OCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccco1
InChIInChI=1S/C21H22N2O6/c24-18(23-11-14-4-2-8-21(14,13-23)20(26)27)12-29-16-6-1-5-15(10-16)22-19(25)17-7-3-9-28-17/h1,3,5-7,9-10,14H,2,4,8,11-13H2,(H,22,25)(H,26,27)/t14-,21+/m0/s1
InChIKeyJMQOYUQSONJKLG-LHSJRXKWSA-N
MW398.42 g/mol
LogP2.62
Rot. Bonds6

About (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681885) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681885
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(OCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccco1
InChIInChI=1S/C21H22N2O6/c24-18(23-11-14-4-2-8-21(14,13-23)20(26)27)12-29-16-6-1-5-15(10-16)22-19(25)17-7-3-9-28-17/h1,3,5-7,9-10,14H,2,4,8,11-13H2,(H,22,25)(H,26,27)/t14-,21+/m0/s1
InChIKeyJMQOYUQSONJKLG-LHSJRXKWSA-N
XLogP2.62
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[3-(furan-2-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683754
(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 119354069
6-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174620
2-[1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]piperidin-4-yl]acetic acid
CID 119178015
N-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]furan-2-carboxamide
CID 46407153
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598
N-[3-[2-oxo-2-[(3-oxo-3-piperidin-1-ylpropyl)amino]ethoxy]phenyl]furan-2-carboxamide
CID 55855668
N-[3-[2-[(1-cyanocyclobutyl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 71935882
cis-(1S,3R)-3-[[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676823
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681885) is (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(OCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccco1.
What is the InChIKey of (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JMQOYUQSONJKLG-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-18(23-11-14-4-2-8-21(14,13-23)20(26)27)12-29-16-6-1-5-15(10-16)22-19(25)17-7-3-9-28-17/h1,3,5-7,9-10,14H,2,4,8,11-13H2,(H,22,25)(H,26,27)/t14-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).