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

C20H21N3O5 — CID 122078445

IUPAC(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccoc1
InChIInChI=1S/C20H21N3O5/c24-17(13-6-8-28-11-13)21-15-4-1-5-16(9-15)22-19(27)23-10-14-3-2-7-20(14,12-23)18(25)26/h1,4-6,8-9,11,14H,2-3,7,10,12H2,(H,21,24)(H,22,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyDCIPXCAAMKUXRI-VBKZILBWSA-N
MW383.40 g/mol
LogP3.25
Rot. Bonds4

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

(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122078445) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122078445
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccoc1
InChIInChI=1S/C20H21N3O5/c24-17(13-6-8-28-11-13)21-15-4-1-5-16(9-15)22-19(27)23-10-14-3-2-7-20(14,12-23)18(25)26/h1,4-6,8-9,11,14H,2-3,7,10,12H2,(H,21,24)(H,22,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyDCIPXCAAMKUXRI-VBKZILBWSA-N
XLogP3.25
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(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-(1-benzofuran-6-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094519
(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682749
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3-bromo-4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093247

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122078445) is (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1ccoc1.
What is the InChIKey of (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DCIPXCAAMKUXRI-VBKZILBWSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-17(13-6-8-28-11-13)21-15-4-1-5-16(9-15)22-19(27)23-10-14-3-2-7-20(14,12-23)18(25)26/h1,4-6,8-9,11,14H,2-3,7,10,12H2,(H,21,24)(H,22,27)(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122078445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).