(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid

C8H13NO4 — CID 104941249

IUPAC(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid
SMILESO=CN[C@@H](CC(=O)O)C1CCOC1
InChIInChI=1S/C8H13NO4/c10-5-9-7(3-8(11)12)6-1-2-13-4-6/h5-7H,1-4H2,(H,9,10)(H,11,12)/t6?,7-/m0/s1
InChIKeyRAOONVPFVVSLHN-MLWJPKLSSA-N
MW187.19 g/mol
LogP-0.39
Rot. Bonds5

About (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid

(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid (PubChem CID 104941249) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid
PubChem CID104941249
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid
SMILESO=CN[C@@H](CC(=O)O)C1CCOC1
InChIInChI=1S/C8H13NO4/c10-5-9-7(3-8(11)12)6-1-2-13-4-6/h5-7H,1-4H2,(H,9,10)(H,11,12)/t6?,7-/m0/s1
InChIKeyRAOONVPFVVSLHN-MLWJPKLSSA-N
XLogP-0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid (CID 104941249) is (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid is O=CN[C@@H](CC(=O)O)C1CCOC1.
What is the InChIKey of (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid?
The InChIKey is RAOONVPFVVSLHN-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H13NO4/c10-5-9-7(3-8(11)12)6-1-2-13-4-6/h5-7H,1-4H2,(H,9,10)(H,11,12)/t6?,7-/m0/s1.
What are the key properties of (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid?
(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-formamido-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 104941249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).