(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid

C11H16ClNO3 — CID 97169116

IUPAC(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@]2(CCN(C(=O)CCl)C2)C1
InChIInChI=1S/C11H16ClNO3/c12-6-9(14)13-4-3-11(7-13)2-1-8(5-11)10(15)16/h8H,1-7H2,(H,15,16)/t8-,11+/m0/s1
InChIKeyOWAHTXNGVIKLIR-GZMMTYOYSA-N
MW245.71 g/mol
LogP1.33
Rot. Bonds2

About (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid

(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 97169116) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID97169116
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@]2(CCN(C(=O)CCl)C2)C1
InChIInChI=1S/C11H16ClNO3/c12-6-9(14)13-4-3-11(7-13)2-1-8(5-11)10(15)16/h8H,1-7H2,(H,15,16)/t8-,11+/m0/s1
InChIKeyOWAHTXNGVIKLIR-GZMMTYOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.33
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-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid
CID 71649547
1-[(5S,8S)-8-amino-2-azaspiro[4.4]nonan-2-yl]-2-chloroethanone
CID 97168789
1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone
CID 71646498
2-(2-aminopropanoyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 71633299
1-(6-azaspiro[3.4]octan-6-yl)-2-chloroethanone
CID 130670155
(5S,8S)-2-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 98089636
2-chloro-1-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)ethanone
CID 155378174
spiro[4.5]decane-3-carboxylic acid
CID 13443385
2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 97168946
1-(8-azaspiro[4.6]undecan-8-yl)-2-chloroethanone
CID 167588263
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279
2-chloro-1-(9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 121203773

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid (CID 97169116) is (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@H]1CC[C@@]2(CCN(C(=O)CCl)C2)C1.
What is the InChIKey of (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is OWAHTXNGVIKLIR-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c12-6-9(14)13-4-3-11(7-13)2-1-8(5-11)10(15)16/h8H,1-7H2,(H,15,16)/t8-,11+/m0/s1.
What are the key properties of (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid?
(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 245.71 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 97169116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).