7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid

C13H19NO4 — CID 167731695

IUPAC7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC=CCOC(=O)N1CCC12CC(C(=O)O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-4-7-18-11(17)14-6-5-13(14)8-9(10(15)16)12(13,2)3/h4,9H,1,5-8H2,2-3H3,(H,15,16)
InChIKeyHYTTYVHQMLBPMC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.88
Rot. Bonds3

About 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid

7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 167731695) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID167731695
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC=CCOC(=O)N1CCC12CC(C(=O)O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-4-7-18-11(17)14-6-5-13(14)8-9(10(15)16)12(13,2)3/h4,9H,1,5-8H2,2-3H3,(H,15,16)
InChIKeyHYTTYVHQMLBPMC-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.88
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
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
CID 167729197
2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid
CID 167731857
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
prop-2-enyl 2-chloro-2-hydroxycyclopropane-1-carboxylate
CID 91597791
prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
CID 118333700
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
3-(acetyloxymethyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 70230096
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
prop-2-enyl 7-hydroxy-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 163217035

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid (CID 167731695) is 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid is C=CCOC(=O)N1CCC12CC(C(=O)O)C2(C)C.
What is the InChIKey of 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is HYTTYVHQMLBPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-7-18-11(17)14-6-5-13(14)8-9(10(15)16)12(13,2)3/h4,9H,1,5-8H2,2-3H3,(H,15,16).
What are the key properties of 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid?
7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 167731695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).