2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid

C11H18ClNO2 — CID 129460683

IUPAC2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
SMILESO=C(O)CN1CC[C@@]2(CC[C@H](CCl)C2)C1
InChIInChI=1S/C11H18ClNO2/c12-6-9-1-2-11(5-9)3-4-13(8-11)7-10(14)15/h9H,1-8H2,(H,14,15)/t9-,11+/m0/s1
InChIKeyRBRXRHYXESZHRY-GXSJLCMTSA-N
MW231.72 g/mol
LogP1.80
Rot. Bonds3

About 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid

2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid (PubChem CID 129460683) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
PubChem CID129460683
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
SMILESO=C(O)CN1CC[C@@]2(CC[C@H](CCl)C2)C1
InChIInChI=1S/C11H18ClNO2/c12-6-9-1-2-11(5-9)3-4-13(8-11)7-10(14)15/h9H,1-8H2,(H,14,15)/t9-,11+/m0/s1
InChIKeyRBRXRHYXESZHRY-GXSJLCMTSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
CID 129460684
2-[(5R,8R)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]ethanol
CID 97169857
(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373047
2-(2-amino-2,7-diazaspiro[4.4]nonan-7-yl)acetic acid
CID 163812899
2-benzyl-8-(chloromethyl)-2-azaspiro[4.5]decane
CID 71646570
2-(2-acetyl-2-azaspiro[4.4]nonan-8-yl)acetic acid
CID 166000231
2-(6-propan-2-yl-2-azaspiro[3.4]octan-2-yl)acetic acid
CID 71244354
(5S,8S)-2-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 98089636
2-[(5S,8R)-8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]ethanamine
CID 97168990
2-[(5R,8R)-8-(bromomethyl)-2-azaspiro[4.4]nonan-2-yl]ethanamine
CID 97168987
1-[8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 71628998
1-[(5S,8S)-8-amino-2-azaspiro[4.4]nonan-2-yl]-2-chloroethanone
CID 97168789

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid?
The IUPAC name of 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid (CID 129460683) is 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid?
The canonical SMILES for 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid is O=C(O)CN1CC[C@@]2(CC[C@H](CCl)C2)C1.
What is the InChIKey of 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid?
The InChIKey is RBRXRHYXESZHRY-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H18ClNO2/c12-6-9-1-2-11(5-9)3-4-13(8-11)7-10(14)15/h9H,1-8H2,(H,14,15)/t9-,11+/m0/s1.
What are the key properties of 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid?
2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid has a molecular weight of 231.72 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid is sourced from PubChem (CID 129460683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).