tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate

C14H21NO3 — CID 58602363

IUPACtert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)/C=C1/C(=O)C=C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)8-10-11(6-7-12(10)16)15-13(17)18-14(3,4)5/h6-9,11H,1-5H3,(H,15,17)/b10-8+/t11-/m1/s1
InChIKeyGMUHWNPCIMABDA-RJCSOLBVSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate (PubChem CID 58602363) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate
PubChem CID58602363
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate
SMILESCC(C)/C=C1/C(=O)C=C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)8-10-11(6-7-12(10)16)15-13(17)18-14(3,4)5/h6-9,11H,1-5H3,(H,15,17)/b10-8+/t11-/m1/s1
InChIKeyGMUHWNPCIMABDA-RJCSOLBVSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate (CID 58602363) is tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate is CC(C)/C=C1/C(=O)C=C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate?
The InChIKey is GMUHWNPCIMABDA-RJCSOLBVSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)8-10-11(6-7-12(10)16)15-13(17)18-14(3,4)5/h6-9,11H,1-5H3,(H,15,17)/b10-8+/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5E)-5-(2-methylpropylidene)-4-oxocyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 58602363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).