methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate

C9H13NO4 — CID 15698830

IUPACmethyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate
SMILESC=C[C@H]1CCOC(=O)[C@H]1NC(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-6-4-5-14-8(11)7(6)10-9(12)13-2/h3,6-7H,1,4-5H2,2H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyATHUPOBHCDEWCQ-BQBZGAKWSA-N
MW199.21 g/mol
LogP0.46
Rot. Bonds2

About methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate

methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate (PubChem CID 15698830) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate
PubChem CID15698830
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate
SMILESC=C[C@H]1CCOC(=O)[C@H]1NC(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-6-4-5-14-8(11)7(6)10-9(12)13-2/h3,6-7H,1,4-5H2,2H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyATHUPOBHCDEWCQ-BQBZGAKWSA-N
XLogP0.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate (CID 15698830) is methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate is C=C[C@H]1CCOC(=O)[C@H]1NC(=O)OC.
What is the InChIKey of methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate?
The InChIKey is ATHUPOBHCDEWCQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-6-4-5-14-8(11)7(6)10-9(12)13-2/h3,6-7H,1,4-5H2,2H3,(H,10,12)/t6-,7-/m0/s1.
What are the key properties of methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate?
methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate has a molecular weight of 199.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate is sourced from PubChem (CID 15698830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).