N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide

C19H23BrN2O4 — CID 142154198

IUPACN-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
SMILESCC(C)CC(NC(=O)c1cccc(Br)c1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C19H23BrN2O4/c1-11(2)8-14(21-18(24)12-4-3-5-13(20)9-12)19(25)22-7-6-16-17(22)15(23)10-26-16/h3-5,9,11,14,16-17H,6-8,10H2,1-2H3,(H,21,24)/t14?,16-,17-/m1/s1
InChIKeySDBZZMKUZVOUNO-VNCLPFQGSA-N
MW423.31 g/mol
LogP2.16
Rot. Bonds5

About N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide

N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide (PubChem CID 142154198) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
PubChem CID142154198
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC NameN-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
SMILESCC(C)CC(NC(=O)c1cccc(Br)c1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C19H23BrN2O4/c1-11(2)8-14(21-18(24)12-4-3-5-13(20)9-12)19(25)22-7-6-16-17(22)15(23)10-26-16/h3-5,9,11,14,16-17H,6-8,10H2,1-2H3,(H,21,24)/t14?,16-,17-/m1/s1
InChIKeySDBZZMKUZVOUNO-VNCLPFQGSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide?
The IUPAC name of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide (CID 142154198) is N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide.
What is the SMILES notation for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide?
The canonical SMILES for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide is CC(C)CC(NC(=O)c1cccc(Br)c1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide?
The InChIKey is SDBZZMKUZVOUNO-VNCLPFQGSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-11(2)8-14(21-18(24)12-4-3-5-13(20)9-12)19(25)22-7-6-16-17(22)15(23)10-26-16/h3-5,9,11,14,16-17H,6-8,10H2,1-2H3,(H,21,24)/t14?,16-,17-/m1/s1.
What are the key properties of N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide?
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide has a molecular weight of 423.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 142154198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).