ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate

C15H21NO2 — CID 11218857

IUPACethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-14(11-15(17)18-5-2)16-12(3)13-9-7-6-8-10-13/h6-12,16H,4-5H2,1-3H3/b14-11-/t12-/m1/s1
InChIKeyXEEMQHZGZZNFKF-POKNLVKOSA-N
MW247.34 g/mol
LogP3.19
Rot. Bonds6

About ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate (PubChem CID 11218857) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
PubChem CID11218857
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-14(11-15(17)18-5-2)16-12(3)13-9-7-6-8-10-13/h6-12,16H,4-5H2,1-3H3/b14-11-/t12-/m1/s1
InChIKeyXEEMQHZGZZNFKF-POKNLVKOSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 11163019
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate
CID 134476711
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate (CID 11218857) is ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate is CCOC(=O)/C=C(/CC)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate?
The InChIKey is XEEMQHZGZZNFKF-POKNLVKOSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-14(11-15(17)18-5-2)16-12(3)13-9-7-6-8-10-13/h6-12,16H,4-5H2,1-3H3/b14-11-/t12-/m1/s1.
What are the key properties of ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate?
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate is sourced from PubChem (CID 11218857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).