2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid

C12H17NO4 — CID 167731857

IUPAC2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid
SMILESC=CCOC(=O)N1CC(CC(=O)O)C12CCC2
InChIInChI=1S/C12H17NO4/c1-2-6-17-11(16)13-8-9(7-10(14)15)12(13)4-3-5-12/h2,9H,1,3-8H2,(H,14,15)
InChIKeySXGWTSAQKVXCIY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.64
Rot. Bonds4

About 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid

2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid (PubChem CID 167731857) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid
PubChem CID167731857
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid
SMILESC=CCOC(=O)N1CC(CC(=O)O)C12CCC2
InChIInChI=1S/C12H17NO4/c1-2-6-17-11(16)13-8-9(7-10(14)15)12(13)4-3-5-12/h2,9H,1,3-8H2,(H,14,15)
InChIKeySXGWTSAQKVXCIY-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-enoxycarbonyl-2-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
CID 166000430
7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
CID 167731695
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
3-[(1-prop-2-enoxycarbonylazetidin-3-yl)methoxy]propanoic acid
CID 167720835
3-(3-methyl-1-prop-2-enoxycarbonylazetidin-3-yl)oxypropanoic acid
CID 167721215
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
CID 66870234
4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
CID 139760229
prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
CID 118333700
(3R,3aR,6aS)-2-prop-2-enoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 178194629
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid?
The IUPAC name of 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid (CID 167731857) is 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid.
What is the SMILES notation for 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid?
The canonical SMILES for 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid is C=CCOC(=O)N1CC(CC(=O)O)C12CCC2.
What is the InChIKey of 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid?
The InChIKey is SXGWTSAQKVXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-6-17-11(16)13-8-9(7-10(14)15)12(13)4-3-5-12/h2,9H,1,3-8H2,(H,14,15).
What are the key properties of 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid?
2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid is sourced from PubChem (CID 167731857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).