propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H28N2O4 — CID 95981631

IUPACpropan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C19H28N2O4/c1-9(2)25-18(23)13-10(3)14(20-11(13)4)17(22)21-15-12-7-8-24-16(12)19(15,5)6/h9,12,15-16,20H,7-8H2,1-6H3,(H,21,22)/t12-,15-,16+/m1/s1
InChIKeyYHRJMQLRHGRDBI-WQVCFCJDSA-N
MW348.44 g/mol
LogP2.74
Rot. Bonds4

About propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 95981631) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID95981631
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namepropan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C19H28N2O4/c1-9(2)25-18(23)13-10(3)14(20-11(13)4)17(22)21-15-12-7-8-24-16(12)19(15,5)6/h9,12,15-16,20H,7-8H2,1-6H3,(H,21,22)/t12-,15-,16+/m1/s1
InChIKeyYHRJMQLRHGRDBI-WQVCFCJDSA-N
XLogP2.74
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 95981631) is propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YHRJMQLRHGRDBI-WQVCFCJDSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-9(2)25-18(23)13-10(3)14(20-11(13)4)17(22)21-15-12-7-8-24-16(12)19(15,5)6/h9,12,15-16,20H,7-8H2,1-6H3,(H,21,22)/t12-,15-,16+/m1/s1.
What are the key properties of propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 95981631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).