ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate

C19H33N3O4 — CID 71099072

IUPACethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1CCNCC1
InChIInChI=1S/C19H33N3O4/c1-6-26-19(25)14(4)11-16(13(2)3)22(5)17(23)12-21-18(24)15-7-9-20-10-8-15/h11,13,15-16,20H,6-10,12H2,1-5H3,(H,21,24)/b14-11+/t16-/m1/s1
InChIKeyJDTCFPJHYFCKAC-WSYSLRRZSA-N
MW367.49 g/mol
LogP1.09
Rot. Bonds8

About ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate (PubChem CID 71099072) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate
PubChem CID71099072
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1CCNCC1
InChIInChI=1S/C19H33N3O4/c1-6-26-19(25)14(4)11-16(13(2)3)22(5)17(23)12-21-18(24)15-7-9-20-10-8-15/h11,13,15-16,20H,6-10,12H2,1-5H3,(H,21,24)/b14-11+/t16-/m1/s1
InChIKeyJDTCFPJHYFCKAC-WSYSLRRZSA-N
XLogP1.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate (CID 71099072) is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1CCNCC1.
What is the InChIKey of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate?
The InChIKey is JDTCFPJHYFCKAC-WSYSLRRZSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-6-26-19(25)14(4)11-16(13(2)3)22(5)17(23)12-21-18(24)15-7-9-20-10-8-15/h11,13,15-16,20H,6-10,12H2,1-5H3,(H,21,24)/b14-11+/t16-/m1/s1.
What are the key properties of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate?
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate has a molecular weight of 367.49 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate is sourced from PubChem (CID 71099072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).