ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate

C17H21NO4 — CID 15320793

IUPACethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate
SMILESC=C1C[C@@H](N(Cc2ccccc2)C(=O)OCC)[C@H](C)OC1=O
InChIInChI=1S/C17H21NO4/c1-4-21-17(20)18(11-14-8-6-5-7-9-14)15-10-12(2)16(19)22-13(15)3/h5-9,13,15H,2,4,10-11H2,1,3H3/t13-,15+/m0/s1
InChIKeyJTVDBQUSKIEVJX-DZGCQCFKSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds4

About ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate

ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate (PubChem CID 15320793) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate
PubChem CID15320793
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate
SMILESC=C1C[C@@H](N(Cc2ccccc2)C(=O)OCC)[C@H](C)OC1=O
InChIInChI=1S/C17H21NO4/c1-4-21-17(20)18(11-14-8-6-5-7-9-14)15-10-12(2)16(19)22-13(15)3/h5-9,13,15H,2,4,10-11H2,1,3H3/t13-,15+/m0/s1
InChIKeyJTVDBQUSKIEVJX-DZGCQCFKSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate (CID 15320793) is ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate is C=C1C[C@@H](N(Cc2ccccc2)C(=O)OCC)[C@H](C)OC1=O.
What is the InChIKey of ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate?
The InChIKey is JTVDBQUSKIEVJX-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-21-17(20)18(11-14-8-6-5-7-9-14)15-10-12(2)16(19)22-13(15)3/h5-9,13,15H,2,4,10-11H2,1,3H3/t13-,15+/m0/s1.
What are the key properties of ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate?
ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[(2S,3R)-2-methyl-5-methylidene-6-oxooxan-3-yl]carbamate is sourced from PubChem (CID 15320793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).