ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate

C13H21NO4 — CID 102408914

IUPACethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-7-6-8-10(9)14-12(16)18-13(2,3)4/h6,8-10H,5,7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyUIWSWVQMZXBKIH-UWVGGRQHSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds3

About ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate

ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate (PubChem CID 102408914) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
PubChem CID102408914
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-7-6-8-10(9)14-12(16)18-13(2,3)4/h6,8-10H,5,7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyUIWSWVQMZXBKIH-UWVGGRQHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4R)-4-(((tert-butoxy)carbonyl)amino)cyclopent-2-ene-1-carboxylate
CID 9964776
(1R,4S)-methyl 4-(tert-butoxycarbonylamino)cyclopent-2-enecarboxylate
CID 10610130
Methyl 4-((tert-butoxycarbonyl)amino)cyclopent-2-enecarboxylate
CID 15451176
(-)-Ethyl cis-4-tert-butoxycarbonylamino-2-cyclopentene-1-carboxylate
CID 57006421
(1R,4S)-Acetic acid 4-tert-butoxycarbonylamino-cyclopent-2-enyl ester
CID 11333942
Methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate
CID 12732638
methyl (1R,6R)-6-((tert-butoxycarbonyl)amino)cyclohex-3-ene-1-carboxylate
CID 11345843
ethyl (1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11380193
cis-2-tert-Butoxycarbonylaminocyclopent-3-ene-1-carboxylic acid
CID 23659269
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 23661316
ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 24796101
ethyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate
CID 24796102

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate (CID 102408914) is ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The InChIKey is UIWSWVQMZXBKIH-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)9-7-6-8-10(9)14-12(16)18-13(2,3)4/h6,8-10H,5,7H2,1-4H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate?
ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 102408914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).