methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate

C6H11NO3 — CID 55299333

IUPACmethyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](CO)NC(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h3,5,8H,1,4H2,2H3,(H,7,9)/t5-/m0/s1
InChIKeyKPLGJYCCQCLUJA-YFKPBYRVSA-N
MW145.16 g/mol
LogP-0.11
Rot. Bonds3

About methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate

methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate (PubChem CID 55299333) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
PubChem CID55299333
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
SMILESC=C[C@@H](CO)NC(=O)OC
InChIInChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h3,5,8H,1,4H2,2H3,(H,7,9)/t5-/m0/s1
InChIKeyKPLGJYCCQCLUJA-YFKPBYRVSA-N
XLogP-0.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S)-1-hydroxybut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate (CID 55299333) is methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate is C=C[C@@H](CO)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate?
The InChIKey is KPLGJYCCQCLUJA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO3/c1-3-5(4-8)7-6(9)10-2/h3,5,8H,1,4H2,2H3,(H,7,9)/t5-/m0/s1.
What are the key properties of methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate?
methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate has a molecular weight of 145.16 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 55299333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).