methyl N-[(1S)-1-cyanoethyl]carbamate

C5H8N2O2 — CID 130636664

IUPACmethyl N-[(1S)-1-cyanoethyl]carbamate
SMILESCOC(=O)N[C@@H](C)C#N
InChIInChI=1S/C5H8N2O2/c1-4(3-6)7-5(8)9-2/h4H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKKGIPOMQEJOFPL-BYPYZUCNSA-N
MW128.13 g/mol
LogP0.25
Rot. Bonds1

About methyl N-[(1S)-1-cyanoethyl]carbamate

methyl N-[(1S)-1-cyanoethyl]carbamate (PubChem CID 130636664) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyanoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyanoethyl]carbamate
PubChem CID130636664
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl N-[(1S)-1-cyanoethyl]carbamate
SMILESCOC(=O)N[C@@H](C)C#N
InChIInChI=1S/C5H8N2O2/c1-4(3-6)7-5(8)9-2/h4H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKKGIPOMQEJOFPL-BYPYZUCNSA-N
XLogP0.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyanoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyanoethyl]carbamate (CID 130636664) is methyl N-[(1S)-1-cyanoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyanoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyanoethyl]carbamate is COC(=O)N[C@@H](C)C#N.
What is the InChIKey of methyl N-[(1S)-1-cyanoethyl]carbamate?
The InChIKey is KKGIPOMQEJOFPL-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-4(3-6)7-5(8)9-2/h4H,1-2H3,(H,7,8)/t4-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyanoethyl]carbamate?
methyl N-[(1S)-1-cyanoethyl]carbamate has a molecular weight of 128.13 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyanoethyl]carbamate is sourced from PubChem (CID 130636664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).