1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione

C19H31N3O3 — CID 166269993

IUPAC1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione
SMILESCC1(C)C[C@@H]2OCC[C@@H]2CN(C(=O)C(=O)N2C[C@@H](N)[C@H](C3CC3)C2)C1
InChIInChI=1S/C19H31N3O3/c1-19(2)7-16-13(5-6-25-16)8-22(11-19)18(24)17(23)21-9-14(12-3-4-12)15(20)10-21/h12-16H,3-11,20H2,1-2H3/t13-,14+,15-,16+/m1/s1
InChIKeyJMALNXSUAAIXKC-QXSJWSMHSA-N
MW349.48 g/mol
LogP0.85
Rot. Bonds1

About 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione

1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 166269993) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione
PubChem CID166269993
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione
SMILESCC1(C)C[C@@H]2OCC[C@@H]2CN(C(=O)C(=O)N2C[C@@H](N)[C@H](C3CC3)C2)C1
InChIInChI=1S/C19H31N3O3/c1-19(2)7-16-13(5-6-25-16)8-22(11-19)18(24)17(23)21-9-14(12-3-4-12)15(20)10-21/h12-16H,3-11,20H2,1-2H3/t13-,14+,15-,16+/m1/s1
InChIKeyJMALNXSUAAIXKC-QXSJWSMHSA-N
XLogP0.85
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione (CID 166269993) is 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione is CC1(C)C[C@@H]2OCC[C@@H]2CN(C(=O)C(=O)N2C[C@@H](N)[C@H](C3CC3)C2)C1.
What is the InChIKey of 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is JMALNXSUAAIXKC-QXSJWSMHSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2)7-16-13(5-6-25-16)8-22(11-19)18(24)17(23)21-9-14(12-3-4-12)15(20)10-21/h12-16H,3-11,20H2,1-2H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione?
1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 349.48 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aS)-7,7-dimethyl-3,3a,4,6,8,8a-hexahydro-2H-furo[3,2-c]azepin-5-yl]-2-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 166269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).