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

C20H23NO3 — CID 138028733

IUPAC(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccc2ccccc2c1CN1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H23NO3/c1-2-14-7-8-15-5-3-4-6-17(15)18(14)10-21-9-16-11-24-13-20(16,12-21)19(22)23/h3-8,16H,2,9-13H2,1H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyWEIRYSFFRJNIBQ-OXQOHEQNSA-N
MW325.41 g/mol
LogP2.94
Rot. Bonds4

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

(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138028733) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138028733
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccc2ccccc2c1CN1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C20H23NO3/c1-2-14-7-8-15-5-3-4-6-17(15)18(14)10-21-9-16-11-24-13-20(16,12-21)19(22)23/h3-8,16H,2,9-13H2,1H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyWEIRYSFFRJNIBQ-OXQOHEQNSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(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-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-[[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
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(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-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 146107150
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138028733) is (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCc1ccc2ccccc2c1CN1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WEIRYSFFRJNIBQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-14-7-8-15-5-3-4-6-17(15)18(14)10-21-9-16-11-24-13-20(16,12-21)19(22)23/h3-8,16H,2,9-13H2,1H3,(H,22,23)/t16-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138028733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).