2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid

C9H18ClNO3 — CID 89053345

IUPAC2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid
SMILESCCCC(OCC(=O)O)C(N)CCCl
InChIInChI=1S/C9H18ClNO3/c1-2-3-8(7(11)4-5-10)14-6-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13)
InChIKeyLUXGAVLPNHAKPE-UHFFFAOYSA-N
MW223.70 g/mol
LogP1.21
Rot. Bonds8

About 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid

2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid (PubChem CID 89053345) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid
PubChem CID89053345
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Name2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid
SMILESCCCC(OCC(=O)O)C(N)CCCl
InChIInChI=1S/C9H18ClNO3/c1-2-3-8(7(11)4-5-10)14-6-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13)
InChIKeyLUXGAVLPNHAKPE-UHFFFAOYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptan-4-yloxyacetic acid
CID 88738639
2-(1-hydroxypentan-2-yloxy)acetic acid
CID 91235022
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
CID 175973697
2-[[(2S)-2-aminopentanoyl]amino]oxyacetic acid
CID 107570675
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
2-[(2R)-butan-2-yl]oxyacetic acid
CID 92979817
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
6-ethoxy-3-methylidenenonan-5-amine
CID 116717528
2-(1-undecoxyethoxy)acetic acid
CID 122610996
(2R)-2-amino(311C)pentanoic acid
CID 55291456

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid?
The IUPAC name of 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid (CID 89053345) is 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid?
The canonical SMILES for 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid is CCCC(OCC(=O)O)C(N)CCCl.
What is the InChIKey of 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid?
The InChIKey is LUXGAVLPNHAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3/c1-2-3-8(7(11)4-5-10)14-6-9(12)13/h7-8H,2-6,11H2,1H3,(H,12,13).
What are the key properties of 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid?
2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid has a molecular weight of 223.70 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid is sourced from PubChem (CID 89053345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).