methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate

C20H20N2O3 — CID 53328838

IUPACmethyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate
SMILESCOC(=O)/N=C1\C=CC=C\C1=C1/CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14(15-8-4-3-5-9-15)21-19-17(12-13-25-19)16-10-6-7-11-18(16)22-20(23)24-2/h3-11,14H,12-13H2,1-2H3/b17-16-,21-19-,22-18+/t14-/m0/s1
InChIKeyRIBOZRPOKRBIIF-OPIVKAQKSA-N
MW336.39 g/mol
LogP4.20
Rot. Bonds2

About methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate

methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate (PubChem CID 53328838) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate
PubChem CID53328838
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate
SMILESCOC(=O)/N=C1\C=CC=C\C1=C1/CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14(15-8-4-3-5-9-15)21-19-17(12-13-25-19)16-10-6-7-11-18(16)22-20(23)24-2/h3-11,14H,12-13H2,1-2H3/b17-16-,21-19-,22-18+/t14-/m0/s1
InChIKeyRIBOZRPOKRBIIF-OPIVKAQKSA-N
XLogP4.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate?
The IUPAC name of methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate (CID 53328838) is methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate is COC(=O)/N=C1\C=CC=C\C1=C1/CCO/C1=N\[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate?
The InChIKey is RIBOZRPOKRBIIF-OPIVKAQKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(15-8-4-3-5-9-15)21-19-17(12-13-25-19)16-10-6-7-11-18(16)22-20(23)24-2/h3-11,14H,12-13H2,1-2H3/b17-16-,21-19-,22-18+/t14-/m0/s1.
What are the key properties of methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate?
methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate has a molecular weight of 336.39 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[(6Z)-6-[2-[(1S)-1-phenylethyl]iminooxolan-3-ylidene]cyclohexa-2,4-dien-1-ylidene]carbamate is sourced from PubChem (CID 53328838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).