(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid

C14H21NO3 — CID 11694494

IUPAC(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid
SMILESCCCC[C@H](CNOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-9-13(14(16)17)10-15-18-11-12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyBFEIMXOCYCVDDA-CYBMUJFWSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds9

About (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid

(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid (PubChem CID 11694494) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid
PubChem CID11694494
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid
SMILESCCCC[C@H](CNOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-9-13(14(16)17)10-15-18-11-12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyBFEIMXOCYCVDDA-CYBMUJFWSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid?
The IUPAC name of (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid (CID 11694494) is (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid?
The canonical SMILES for (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid is CCCC[C@H](CNOCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid?
The InChIKey is BFEIMXOCYCVDDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-9-13(14(16)17)10-15-18-11-12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid?
(2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(phenylmethoxyamino)methyl]hexanoic acid is sourced from PubChem (CID 11694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).