ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate

C19H26N2O5 — CID 52536494

IUPACethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)/C=C/c2ccc(C)o2)C1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)15-6-5-11-21(12-15)18(23)13-20(3)17(22)10-9-16-8-7-14(2)26-16/h7-10,15H,4-6,11-13H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyHLKRTWYJHLITIR-FEAKQIBJSA-N
MW362.43 g/mol
LogP1.86
Rot. Bonds6

About ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate (PubChem CID 52536494) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate
PubChem CID52536494
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)/C=C/c2ccc(C)o2)C1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)15-6-5-11-21(12-15)18(23)13-20(3)17(22)10-9-16-8-7-14(2)26-16/h7-10,15H,4-6,11-13H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyHLKRTWYJHLITIR-FEAKQIBJSA-N
XLogP1.86
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate (CID 52536494) is ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)/C=C/c2ccc(C)o2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate?
The InChIKey is HLKRTWYJHLITIR-FEAKQIBJSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-25-19(24)15-6-5-11-21(12-15)18(23)13-20(3)17(22)10-9-16-8-7-14(2)26-16/h7-10,15H,4-6,11-13H2,1-3H3/b10-9+/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[methyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 52536494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).