(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

C12H18NO4- — CID 91827558

IUPAC(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@](C)(C(=O)[O-])C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-5-6-12(4,7-8)9(14)15/h5-6,8H,7H2,1-4H3,(H,13,16)(H,14,15)/p-1/t8-,12+/m0/s1
InChIKeyQRMRTMWCYAQNRV-QPUJVOFHSA-M
MW240.28 g/mol
LogP0.60
Rot. Bonds2

About (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (PubChem CID 91827558) has the molecular formula C12H18NO4- and a molecular weight of 240.28 g/mol. Its IUPAC name is (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
PubChem CID91827558
Molecular FormulaC12H18NO4-
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@](C)(C(=O)[O-])C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-5-6-12(4,7-8)9(14)15/h5-6,8H,7H2,1-4H3,(H,13,16)(H,14,15)/p-1/t8-,12+/m0/s1
InChIKeyQRMRTMWCYAQNRV-QPUJVOFHSA-M
XLogP0.60
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (CID 91827558) is (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C=C[C@@](C)(C(=O)[O-])C1.
What is the InChIKey of (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The InChIKey is QRMRTMWCYAQNRV-QPUJVOFHSA-M. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-5-6-12(4,7-8)9(14)15/h5-6,8H,7H2,1-4H3,(H,13,16)(H,14,15)/p-1/t8-,12+/m0/s1.
What are the key properties of (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 91827558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).