(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide

C16H27N3O3 — CID 97379939

IUPAC(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2COC[C@@H](CC(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C16H27N3O3/c1-17(2)16(21)19-8-13-11-22-10-12(14(13)9-19)7-15(20)18-5-3-4-6-18/h12-14H,3-11H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyNMPIVJDKYDCMJV-MCIONIFRSA-N
MW309.41 g/mol
LogP0.87
Rot. Bonds2

About (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide

(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide (PubChem CID 97379939) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide
PubChem CID97379939
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2COC[C@@H](CC(=O)N3CCCC3)[C@@H]2C1
InChIInChI=1S/C16H27N3O3/c1-17(2)16(21)19-8-13-11-22-10-12(14(13)9-19)7-15(20)18-5-3-4-6-18/h12-14H,3-11H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyNMPIVJDKYDCMJV-MCIONIFRSA-N
XLogP0.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide (CID 97379939) is (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@@H]2COC[C@@H](CC(=O)N3CCCC3)[C@@H]2C1.
What is the InChIKey of (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide?
The InChIKey is NMPIVJDKYDCMJV-MCIONIFRSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-17(2)16(21)19-8-13-11-22-10-12(14(13)9-19)7-15(20)18-5-3-4-6-18/h12-14H,3-11H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide?
(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97379939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).