oxan-4-yl (2S)-2-(chloroamino)propanoate

C8H14ClNO3 — CID 156835957

IUPACoxan-4-yl (2S)-2-(chloroamino)propanoate
SMILESC[C@H](NCl)C(=O)OC1CCOCC1
InChIInChI=1S/C8H14ClNO3/c1-6(10-9)8(11)13-7-2-4-12-5-3-7/h6-7,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyYXIYDBWWNSSEQD-LURJTMIESA-N
MW207.66 g/mol
LogP0.84
Rot. Bonds3

About oxan-4-yl (2S)-2-(chloroamino)propanoate

oxan-4-yl (2S)-2-(chloroamino)propanoate (PubChem CID 156835957) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is oxan-4-yl (2S)-2-(chloroamino)propanoate.

Molecular Properties

Compound Nameoxan-4-yl (2S)-2-(chloroamino)propanoate
PubChem CID156835957
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nameoxan-4-yl (2S)-2-(chloroamino)propanoate
SMILESC[C@H](NCl)C(=O)OC1CCOCC1
InChIInChI=1S/C8H14ClNO3/c1-6(10-9)8(11)13-7-2-4-12-5-3-7/h6-7,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyYXIYDBWWNSSEQD-LURJTMIESA-N
XLogP0.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (2S)-2-(chloroamino)propanoate?
The IUPAC name of oxan-4-yl (2S)-2-(chloroamino)propanoate (CID 156835957) is oxan-4-yl (2S)-2-(chloroamino)propanoate.
What is the SMILES notation for oxan-4-yl (2S)-2-(chloroamino)propanoate?
The canonical SMILES for oxan-4-yl (2S)-2-(chloroamino)propanoate is C[C@H](NCl)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl (2S)-2-(chloroamino)propanoate?
The InChIKey is YXIYDBWWNSSEQD-LURJTMIESA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-6(10-9)8(11)13-7-2-4-12-5-3-7/h6-7,10H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of oxan-4-yl (2S)-2-(chloroamino)propanoate?
oxan-4-yl (2S)-2-(chloroamino)propanoate has a molecular weight of 207.66 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (2S)-2-(chloroamino)propanoate is sourced from PubChem (CID 156835957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).