ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate

C16H21NO5 — CID 122232290

IUPACethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-4-21-15(18)11-10-13(2)17(20-3)16(19)22-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+/t13-/m1/s1
InChIKeyMDTWJIVJJFLKHD-OCHBPSSRSA-N
MW307.35 g/mol
LogP2.69
Rot. Bonds7

About ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate

ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate (PubChem CID 122232290) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
PubChem CID122232290
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-4-21-15(18)11-10-13(2)17(20-3)16(19)22-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+/t13-/m1/s1
InChIKeyMDTWJIVJJFLKHD-OCHBPSSRSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate (CID 122232290) is ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)N(OC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate?
The InChIKey is MDTWJIVJJFLKHD-OCHBPSSRSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-21-15(18)11-10-13(2)17(20-3)16(19)22-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+/t13-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate?
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate is sourced from PubChem (CID 122232290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).