methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate

C14H20N2O4 — CID 118667798

IUPACmethyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CCCN1C(=O)C1CC1
InChIInChI=1S/C14H20N2O4/c1-20-12(17)5-2-8-15-13(18)11-4-3-9-16(11)14(19)10-6-7-10/h2,5,10-11H,3-4,6-9H2,1H3,(H,15,18)/b5-2+/t11-/m0/s1
InChIKeyRGAXRVLNDQREQX-DGXRNCNBSA-N
MW280.32 g/mol
LogP0.23
Rot. Bonds5

About methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate

methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate (PubChem CID 118667798) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
PubChem CID118667798
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CCCN1C(=O)C1CC1
InChIInChI=1S/C14H20N2O4/c1-20-12(17)5-2-8-15-13(18)11-4-3-9-16(11)14(19)10-6-7-10/h2,5,10-11H,3-4,6-9H2,1H3,(H,15,18)/b5-2+/t11-/m0/s1
InChIKeyRGAXRVLNDQREQX-DGXRNCNBSA-N
XLogP0.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate (CID 118667798) is methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H]1CCCN1C(=O)C1CC1.
What is the InChIKey of methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
The InChIKey is RGAXRVLNDQREQX-DGXRNCNBSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-12(17)5-2-8-15-13(18)11-4-3-9-16(11)14(19)10-6-7-10/h2,5,10-11H,3-4,6-9H2,1H3,(H,15,18)/b5-2+/t11-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 118667798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).