Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate

C₈H₁₅NO₄ — CID 174370782

About Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate

Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate (PubChem CID 174370782) has the molecular formula C₈H₁₅NO₄ and a molecular weight of 189.21 g/mol. Its IUPAC name is butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
• PubChem CID: 174370782
• Molecular Formula: C₈H₁₅NO₄
• Molecular Weight: 189.21 g/mol
• Exact Mass: 189.10
• IUPAC Name: butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
• SMILES: CCCCOC(=O)N[C@H](C=O)CO
• InChI: InChI=1S/C8H15NO4/c1-2-3-4-13-8(12)9-7(5-10)6-11/h5,7,11H,2-4,6H2,1H3,(H,9,12)/t7-/m1/s1
• InChIKey: LMXCHIOKAFIXOT-SSDOTTSWSA-N
• XLogP: 0.07
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.21
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?

The IUPAC name of Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate (CID 174370782) is butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?

The canonical SMILES for Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate is CCCCOC(=O)N[C@H](C=O)CO.

What is the InChIKey of Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?

The InChIKey is LMXCHIOKAFIXOT-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO4/c1-2-3-4-13-8(12)9-7(5-10)6-11/h5,7,11H,2-4,6H2,1H3,(H,9,12)/t7-/m1/s1.

What are the key properties of Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?

Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate has a molecular weight of 189.21 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 174370782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174370782 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.