(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide

C20H30N2O3 — CID 138010100

IUPAC(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
SMILESCOC(CNC(=O)N1C[C@@H]2COC[C@]2(c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-19(2,3)17(24-4)10-21-18(23)22-11-16-12-25-14-20(16,13-22)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,21,23)/t16-,17?,20+/m1/s1
InChIKeyVZSQLNNKCPOOLX-ZYLKAMJESA-N
MW346.47 g/mol
LogP2.66
Rot. Bonds4

About (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide

(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide (PubChem CID 138010100) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
PubChem CID138010100
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
SMILESCOC(CNC(=O)N1C[C@@H]2COC[C@]2(c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-19(2,3)17(24-4)10-21-18(23)22-11-16-12-25-14-20(16,13-22)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,21,23)/t16-,17?,20+/m1/s1
InChIKeyVZSQLNNKCPOOLX-ZYLKAMJESA-N
XLogP2.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide (CID 138010100) is (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide is COC(CNC(=O)N1C[C@@H]2COC[C@]2(c2ccccc2)C1)C(C)(C)C.
What is the InChIKey of (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is VZSQLNNKCPOOLX-ZYLKAMJESA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,3)17(24-4)10-21-18(23)22-11-16-12-25-14-20(16,13-22)15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,21,23)/t16-,17?,20+/m1/s1.
What are the key properties of (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(2-methoxy-3,3-dimethylbutyl)-3a-phenyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 138010100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).