(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H28N2O5 — CID 122009903

IUPAC(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C12CCCO2
InChIInChI=1S/C18H28N2O5/c1-2-24-14-9-13(18(14)7-4-8-25-18)19-16(23)20-10-12-5-3-6-17(12,11-20)15(21)22/h12-14H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-,13?,14?,17+,18?/m0/s1
InChIKeyNYPWUKUQOKBHIG-IFNPJHSMSA-N
MW352.43 g/mol
LogP1.61
Rot. Bonds4

About (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122009903) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122009903
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C12CCCO2
InChIInChI=1S/C18H28N2O5/c1-2-24-14-9-13(18(14)7-4-8-25-18)19-16(23)20-10-12-5-3-6-17(12,11-20)15(21)22/h12-14H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-,13?,14?,17+,18?/m0/s1
InChIKeyNYPWUKUQOKBHIG-IFNPJHSMSA-N
XLogP1.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-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-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010736
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[[(1R,2R)-2-propylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012822
(3aS,6aR)-2-[(4,4-dimethyloxolan-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016720
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122026359
(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007075
(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122009899
(3aS,6aR)-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006482

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122009903) is (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C12CCCO2.
What is the InChIKey of (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NYPWUKUQOKBHIG-IFNPJHSMSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-2-24-14-9-13(18(14)7-4-8-25-18)19-16(23)20-10-12-5-3-6-17(12,11-20)15(21)22/h12-14H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-,13?,14?,17+,18?/m0/s1.
What are the key properties of (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122009903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).