ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate

C16H27NO4 — CID 11630771

IUPACethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CCC=C1C(C)C
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)16(10-8-9-12(16)11(2)3)17-14(19)21-15(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,17,19)/t16-/m0/s1
InChIKeyBSODUCGQPALGOC-INIZCTEOSA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds4

About ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate

ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 11630771) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate
PubChem CID11630771
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CCC=C1C(C)C
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)16(10-8-9-12(16)11(2)3)17-14(19)21-15(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,17,19)/t16-/m0/s1
InChIKeyBSODUCGQPALGOC-INIZCTEOSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
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

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123762418
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
diethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 86691276
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
ethyl (1R,6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 135019485
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
CID 167733960

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 11630771) is ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate is CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CCC=C1C(C)C.
What is the InChIKey of ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is BSODUCGQPALGOC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-20-13(18)16(10-8-9-12(16)11(2)3)17-14(19)21-15(4,5)6/h9,11H,7-8,10H2,1-6H3,(H,17,19)/t16-/m0/s1.
What are the key properties of ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 11630771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).