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

C15H22N4O4 — CID 122052754

IUPAC(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCn1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C15H22N4O4/c1-23-6-5-19-9-12(7-16-19)17-14(22)18-8-11-3-2-4-15(11,10-18)13(20)21/h7,9,11H,2-6,8,10H2,1H3,(H,17,22)(H,20,21)/t11-,15+/m0/s1
InChIKeyWIQIGHFBKZXYKQ-XHDPSFHLSA-N
MW322.37 g/mol
LogP1.25
Rot. Bonds5

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

(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122052754) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122052754
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCn1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C15H22N4O4/c1-23-6-5-19-9-12(7-16-19)17-14(22)18-8-11-3-2-4-15(11,10-18)13(20)21/h7,9,11H,2-6,8,10H2,1H3,(H,17,22)(H,20,21)/t11-,15+/m0/s1
InChIKeyWIQIGHFBKZXYKQ-XHDPSFHLSA-N
XLogP1.25
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013371
(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
(3aR,6aR)-2-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
CID 138027854
(3S)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]piperidine-3-carboxylic acid
CID 81118704
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(2S,6S)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 94156989
(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-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(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-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-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122052754) is (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCCn1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WIQIGHFBKZXYKQ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-23-6-5-19-9-12(7-16-19)17-14(22)18-8-11-3-2-4-15(11,10-18)13(20)21/h7,9,11H,2-6,8,10H2,1H3,(H,17,22)(H,20,21)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122052754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).