(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C14H19N3O4 — CID 122076872

IUPAC(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1C
InChIInChI=1S/C14H19N3O4/c1-8-9(2)21-12(15-8)16-13(20)17-6-10-4-3-5-14(10,7-17)11(18)19/h10H,3-7H2,1-2H3,(H,18,19)(H,15,16,20)/t10-,14+/m0/s1
InChIKeyVMIGKPZYPJCMPV-IINYFYTJSA-N
MW293.32 g/mol
LogP2.01
Rot. Bonds2

About (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122076872) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122076872
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1C
InChIInChI=1S/C14H19N3O4/c1-8-9(2)21-12(15-8)16-13(20)17-6-10-4-3-5-14(10,7-17)11(18)19/h10H,3-7H2,1-2H3,(H,18,19)(H,15,16,20)/t10-,14+/m0/s1
InChIKeyVMIGKPZYPJCMPV-IINYFYTJSA-N
XLogP2.01
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(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-ethyl-5-methyl-1,2-oxazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088047
(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-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[(2-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092979
(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-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094635
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122076872) is (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)oc1C.
What is the InChIKey of (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VMIGKPZYPJCMPV-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-9(2)21-12(15-8)16-13(20)17-6-10-4-3-5-14(10,7-17)11(18)19/h10H,3-7H2,1-2H3,(H,18,19)(H,15,16,20)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122076872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).