(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid

C6H12NO3P — CID 126656089

IUPAC(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(P)CCCO1
InChIInChI=1S/C6H12NO3P/c8-6(9)5-4-7(11)2-1-3-10-5/h5H,1-4,11H2,(H,8,9)/t5-/m0/s1
InChIKeyTUKBXFMWBXFNAZ-YFKPBYRVSA-N
MW177.14 g/mol
LogP-0.05
Rot. Bonds1

About (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid

(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid (PubChem CID 126656089) has the molecular formula C6H12NO3P and a molecular weight of 177.14 g/mol. Its IUPAC name is (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid
PubChem CID126656089
Molecular FormulaC6H12NO3P
Molecular Weight177.14 g/mol
Exact Mass177.06
IUPAC Name(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(P)CCCO1
InChIInChI=1S/C6H12NO3P/c8-6(9)5-4-7(11)2-1-3-10-5/h5H,1-4,11H2,(H,8,9)/t5-/m0/s1
InChIKeyTUKBXFMWBXFNAZ-YFKPBYRVSA-N
XLogP-0.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
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4-acetylmorpholine-2-carboxylic acid;ethane
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(2S)-N-methoxy-N-methyl-4-phosphanylmorpholine-2-carboxamide
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4-[2-(oxolan-2-yl)ethyl]morpholine-2-carboxylic acid
CID 65162198
(2R)-4-[2-[(2S)-oxolan-2-yl]acetyl]morpholine-2-carboxylic acid
CID 124512416
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273
4-(2,2-dimethylpropanoyl)morpholine-2-carboxylic acid
CID 54595495
(2R)-4-phenylmorpholine-2-carboxylic acid
CID 95804269

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid (CID 126656089) is (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid is O=C(O)[C@@H]1CN(P)CCCO1.
What is the InChIKey of (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid?
The InChIKey is TUKBXFMWBXFNAZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12NO3P/c8-6(9)5-4-7(11)2-1-3-10-5/h5H,1-4,11H2,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid?
(2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid has a molecular weight of 177.14 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phosphanyl-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 126656089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).