methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate

C17H21NO5 — CID 135045394

IUPACmethyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate
SMILESC=CCN(C/C=C\COC(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-11-18(12-7-8-13-22-17(20)21-2)16(19)23-14-15-9-5-4-6-10-15/h3-10H,1,11-14H2,2H3/b8-7-
InChIKeyPWPWFLWCCJJTRG-FPLPWBNLSA-N
MW319.36 g/mol
LogP3.15
Rot. Bonds8

About methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate

methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate (PubChem CID 135045394) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate
PubChem CID135045394
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate
SMILESC=CCN(C/C=C\COC(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-3-11-18(12-7-8-13-22-17(20)21-2)16(19)23-14-15-9-5-4-6-10-15/h3-10H,1,11-14H2,2H3/b8-7-
InChIKeyPWPWFLWCCJJTRG-FPLPWBNLSA-N
XLogP3.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate?
The IUPAC name of methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate (CID 135045394) is methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate.
What is the SMILES notation for methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate?
The canonical SMILES for methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate is C=CCN(C/C=C\COC(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate?
The InChIKey is PWPWFLWCCJJTRG-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-11-18(12-7-8-13-22-17(20)21-2)16(19)23-14-15-9-5-4-6-10-15/h3-10H,1,11-14H2,2H3/b8-7-.
What are the key properties of methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate?
methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate has a molecular weight of 319.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(Z)-4-[phenylmethoxycarbonyl(prop-2-enyl)amino]but-2-enyl] carbonate is sourced from PubChem (CID 135045394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).