ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate

C13H22N2O3 — CID 81339260

IUPACethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate
SMILESC=CCNC(=O)CN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C13H22N2O3/c1-3-7-14-12(16)10-15-8-5-6-11(9-15)13(17)18-4-2/h3,11H,1,4-10H2,2H3,(H,14,16)/t11-/m0/s1
InChIKeyLBSYXFLHFGNDTN-NSHDSACASA-N
MW254.33 g/mol
LogP0.56
Rot. Bonds6

About ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate (PubChem CID 81339260) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate
PubChem CID81339260
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate
SMILESC=CCNC(=O)CN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C13H22N2O3/c1-3-7-14-12(16)10-15-8-5-6-11(9-15)13(17)18-4-2/h3,11H,1,4-10H2,2H3,(H,14,16)/t11-/m0/s1
InChIKeyLBSYXFLHFGNDTN-NSHDSACASA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339366
ethyl (3R)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339277
ethyl (3R)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 81338286
ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 46650338
2-(3-aminopiperidin-1-yl)-N-prop-2-enylacetamide
CID 61297429
ethyl 1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78787403
ethyl (3S)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylate
CID 81338447
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
CID 60676295
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate (CID 81339260) is ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate is C=CCNC(=O)CN1CCC[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate?
The InChIKey is LBSYXFLHFGNDTN-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-7-14-12(16)10-15-8-5-6-11(9-15)13(17)18-4-2/h3,11H,1,4-10H2,2H3,(H,14,16)/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 81339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).