tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

C21H30N2O5 — CID 10668134

IUPACtert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)CC2(C)C)c1C
InChIInChI=1S/C21H30N2O5/c1-12-13(8-9-17(25)27-7)18(19(26)28-20(2,3)4)22-14(12)10-15-21(5,6)11-16(24)23-15/h10,22H,8-9,11H2,1-7H3,(H,23,24)/b15-10-
InChIKeyCBOLHNIJVQLOAX-GDNBJRDFSA-N
MW390.48 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10668134) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID10668134
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)CC2(C)C)c1C
InChIInChI=1S/C21H30N2O5/c1-12-13(8-9-17(25)27-7)18(19(26)28-20(2,3)4)22-14(12)10-15-21(5,6)11-16(24)23-15/h10,22H,8-9,11H2,1-7H3,(H,23,24)/b15-10-
InChIKeyCBOLHNIJVQLOAX-GDNBJRDFSA-N
XLogP3.27
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 10668134) is tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)CC2(C)C)c1C.
What is the InChIKey of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is CBOLHNIJVQLOAX-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-12-13(8-9-17(25)27-7)18(19(26)28-20(2,3)4)22-14(12)10-15-21(5,6)11-16(24)23-15/h10,22H,8-9,11H2,1-7H3,(H,23,24)/b15-10-.
What are the key properties of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10668134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).