1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid

C12H17NO4 — CID 99700305

IUPAC1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC[C@]3(CCOC3)C2)CC1
InChIInChI=1S/C12H17NO4/c14-9(12(1-2-12)10(15)16)13-5-3-11(7-13)4-6-17-8-11/h1-8H2,(H,15,16)/t11-/m0/s1
InChIKeyJICCLLUIICMXEJ-NSHDSACASA-N
MW239.27 g/mol
LogP0.49
Rot. Bonds2

About 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid

1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 99700305) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID99700305
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC[C@]3(CCOC3)C2)CC1
InChIInChI=1S/C12H17NO4/c14-9(12(1-2-12)10(15)16)13-5-3-11(7-13)4-6-17-8-11/h1-8H2,(H,15,16)/t11-/m0/s1
InChIKeyJICCLLUIICMXEJ-NSHDSACASA-N
XLogP0.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(azetidine-1-carbonyl)oxane-4-carboxylic acid
CID 164660114
2-oxa-7-azaspiro[4.4]nonan-7-yl(piperidin-3-yl)methanone
CID 119340778
4-amino-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)pentan-1-one
CID 120563784
[4-(3-fluorophenyl)oxan-4-yl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97077235
2-oxa-7-azaspiro[4.4]nonan-7-yl(1,2-oxazol-5-yl)methanone
CID 131641455
3-amino-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-3-phenylpropan-1-one
CID 91659823
(3S)-3-amino-1-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]-3-phenylpropan-1-one
CID 99850208
3-amino-2-methyl-1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-3-phenylpropan-1-one
CID 119813640
[4-(aminomethyl)oxan-4-yl]-(6-azaspiro[3.4]octan-6-yl)methanone
CID 120933192
1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119940248
(3-aminophenyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone;hydrochloride
CID 119813649
(5-chloro-2-methylpyrimidin-4-yl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 71971550

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid (CID 99700305) is 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CC[C@]3(CCOC3)C2)CC1.
What is the InChIKey of 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is JICCLLUIICMXEJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c14-9(12(1-2-12)10(15)16)13-5-3-11(7-13)4-6-17-8-11/h1-8H2,(H,15,16)/t11-/m0/s1.
What are the key properties of 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid?
1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99700305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).