ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate

C16H25NO4 — CID 54383796

IUPACethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyVBURJYYBRUKULN-CHWSQXEVSA-N
MW295.38 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate

ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate (PubChem CID 54383796) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
PubChem CID54383796
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyVBURJYYBRUKULN-CHWSQXEVSA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (3S)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 156732111
ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 156732112
ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 171768861
ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate
CID 134947169
ethyl 2-[(R)-cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 135064728
Ethyl 4,4-dimethyl-2-methylidene-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 162408098
diethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]propanedioate
CID 54071122
3-ethoxy-2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]-3-oxopropanoic acid
CID 54383719
methyl (3S,6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 57254965
[(3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl N-cyclopropylcarbamate
CID 57562059
[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297728
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
CID 59146564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate (CID 54383796) is ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate is C=C(C[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
The InChIKey is VBURJYYBRUKULN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-20-14(18)11(2)9-12-7-8-13(10-12)17-15(19)21-16(3,4)5/h7-8,12-13H,2,6,9-10H2,1,3-5H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate?
ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 54383796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).