(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C13H22N2O4 — CID 139599725

IUPAC(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)C(=O)CN1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-3-15(4-2)11(16)6-14-5-10-7-19-9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
InChIKeyKDLQKWPIGMBVIN-ZWNOBZJWSA-N
MW270.33 g/mol
LogP-0.11
Rot. Bonds5

About (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 139599725) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID139599725
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN(CC)C(=O)CN1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-3-15(4-2)11(16)6-14-5-10-7-19-9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
InChIKeyKDLQKWPIGMBVIN-ZWNOBZJWSA-N
XLogP-0.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599542
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138028733
(3aR,6aR)-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599601
(3aR,6aR)-5-(1-propylpiperidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806340
(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806489
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681529
(3aR,6aR)-5-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808699
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 139599725) is (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCN(CC)C(=O)CN1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KDLQKWPIGMBVIN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-15(4-2)11(16)6-14-5-10-7-19-9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 139599725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).