methyl N-[(2S)-2-chloropropanoyl]carbamate

C5H8ClNO3 — CID 7130834

IUPACmethyl N-[(2S)-2-chloropropanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Cl
InChIInChI=1S/C5H8ClNO3/c1-3(6)4(8)7-5(9)10-2/h3H,1-2H3,(H,7,8,9)/t3-/m0/s1
InChIKeyIARLQUFRBPPLKE-VKHMYHEASA-N
MW165.58 g/mol
LogP0.50
Rot. Bonds1

About methyl N-[(2S)-2-chloropropanoyl]carbamate

methyl N-[(2S)-2-chloropropanoyl]carbamate (PubChem CID 7130834) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is methyl N-[(2S)-2-chloropropanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-chloropropanoyl]carbamate
PubChem CID7130834
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Namemethyl N-[(2S)-2-chloropropanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Cl
InChIInChI=1S/C5H8ClNO3/c1-3(6)4(8)7-5(9)10-2/h3H,1-2H3,(H,7,8,9)/t3-/m0/s1
InChIKeyIARLQUFRBPPLKE-VKHMYHEASA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-chloropropanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-chloropropanoyl]carbamate (CID 7130834) is methyl N-[(2S)-2-chloropropanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-chloropropanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-chloropropanoyl]carbamate is COC(=O)NC(=O)[C@H](C)Cl.
What is the InChIKey of methyl N-[(2S)-2-chloropropanoyl]carbamate?
The InChIKey is IARLQUFRBPPLKE-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-3(6)4(8)7-5(9)10-2/h3H,1-2H3,(H,7,8,9)/t3-/m0/s1.
What are the key properties of methyl N-[(2S)-2-chloropropanoyl]carbamate?
methyl N-[(2S)-2-chloropropanoyl]carbamate has a molecular weight of 165.58 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-chloropropanoyl]carbamate is sourced from PubChem (CID 7130834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).