(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H26N4O4 — CID 122012093

IUPAC(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O4/c1-2-22-9-12(8-19-22)15-14(5-7-26-15)20-17(25)21-10-13-4-3-6-18(13,11-21)16(23)24/h8-9,13-15H,2-7,10-11H2,1H3,(H,20,25)(H,23,24)/t13-,14-,15+,18+/m0/s1
InChIKeyAMLCUZXNRGQVFT-OIPACUDHSA-N
MW362.43 g/mol
LogP1.63
Rot. Bonds4

About (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122012093) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122012093
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O4/c1-2-22-9-12(8-19-22)15-14(5-7-26-15)20-17(25)21-10-13-4-3-6-18(13,11-21)16(23)24/h8-9,13-15H,2-7,10-11H2,1H3,(H,20,25)(H,23,24)/t13-,14-,15+,18+/m0/s1
InChIKeyAMLCUZXNRGQVFT-OIPACUDHSA-N
XLogP1.63
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122012093) is (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AMLCUZXNRGQVFT-OIPACUDHSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-2-22-9-12(8-19-22)15-14(5-7-26-15)20-17(25)21-10-13-4-3-6-18(13,11-21)16(23)24/h8-9,13-15H,2-7,10-11H2,1H3,(H,20,25)(H,23,24)/t13-,14-,15+,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122012093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).