[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid

C7H11NO3 — CID 87093403

IUPAC[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid
SMILESC=CCN(C[C@H]1CO1)C(=O)O
InChIInChI=1S/C7H11NO3/c1-2-3-8(7(9)10)4-6-5-11-6/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1
InChIKeyPOFDXDTXXDMIQB-LURJTMIESA-N
MW157.17 g/mol
LogP0.55
Rot. Bonds4

About [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid

[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid (PubChem CID 87093403) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid
PubChem CID87093403
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid
SMILESC=CCN(C[C@H]1CO1)C(=O)O
InChIInChI=1S/C7H11NO3/c1-2-3-8(7(9)10)4-6-5-11-6/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1
InChIKeyPOFDXDTXXDMIQB-LURJTMIESA-N
XLogP0.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid?
The IUPAC name of [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid (CID 87093403) is [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid is C=CCN(C[C@H]1CO1)C(=O)O.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid?
The InChIKey is POFDXDTXXDMIQB-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-8(7(9)10)4-6-5-11-6/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid?
[(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid has a molecular weight of 157.17 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl-prop-2-enylcarbamic acid is sourced from PubChem (CID 87093403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).