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

C20H26N2O4 — CID 138809949

IUPAC(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1CCC(C(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-21-9-7-19(8-10-21,15-5-3-2-4-6-15)17(23)22-11-16-12-26-14-20(16,13-22)18(24)25/h2-6,16H,7-14H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyNLTUGYTXPYZSPK-OXQOHEQNSA-N
MW358.44 g/mol
LogP1.21
Rot. Bonds3

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

(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138809949) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138809949
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1CCC(C(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-21-9-7-19(8-10-21,15-5-3-2-4-6-15)17(23)22-11-16-12-26-14-20(16,13-22)18(24)25/h2-6,16H,7-14H2,1H3,(H,24,25)/t16-,20-/m1/s1
InChIKeyNLTUGYTXPYZSPK-OXQOHEQNSA-N
XLogP1.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138809949) is (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CN1CCC(C(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)(c2ccccc2)CC1.
What is the InChIKey of (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NLTUGYTXPYZSPK-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-21-9-7-19(8-10-21,15-5-3-2-4-6-15)17(23)22-11-16-12-26-14-20(16,13-22)18(24)25/h2-6,16H,7-14H2,1H3,(H,24,25)/t16-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).