ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate

C16H22N2O4 — CID 31542271

IUPACethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(C)o2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-21-16(20)18-10-8-13(9-11-18)17-15(19)7-6-14-5-4-12(2)22-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19)/b7-6+
InChIKeyQDONKHAOHFTDRL-VOTSOKGWSA-N
MW306.36 g/mol
LogP2.34
Rot. Bonds4

About ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 31542271) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID31542271
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(C)o2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-21-16(20)18-10-8-13(9-11-18)17-15(19)7-6-14-5-4-12(2)22-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19)/b7-6+
InChIKeyQDONKHAOHFTDRL-VOTSOKGWSA-N
XLogP2.34
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.34
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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Related Compounds

ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
(E)-N-(4-methylcyclohexyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26877417
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
(E)-N-(3,3-dimethylcyclopentyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115880719
(E)-N-[(3S)-1-benzoylpiperidin-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 95284463
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate (CID 31542271) is ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(C)o2)CC1.
What is the InChIKey of ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is QDONKHAOHFTDRL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-21-16(20)18-10-8-13(9-11-18)17-15(19)7-6-14-5-4-12(2)22-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19)/b7-6+.
What are the key properties of ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31542271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).