methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C16H23NO4 — CID 141494210

IUPACmethyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=CC1C=CC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12/h5-10,12-13H,11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyFNETWMJSFYUVJX-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.74
Rot. Bonds5

About methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 141494210) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID141494210
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=CC1C=CC=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12/h5-10,12-13H,11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyFNETWMJSFYUVJX-ZDUSSCGKSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate with MolForge

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 157185174
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
CID 11145189
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 141494210) is methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is COC(=O)[C@H](CC=CC1C=CC=C1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is FNETWMJSFYUVJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(14(18)20-4)11-7-10-12-8-5-6-9-12/h5-10,12-13H,11H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 293.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 141494210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).