3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid

C17H24N2O4 — CID 74247837

IUPAC3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCCC2(CCCO2)CC1
InChIInChI=1S/C17H24N2O4/c1-11-13(12(2)18-14(11)16(21)22)15(20)19-8-3-5-17(7-9-19)6-4-10-23-17/h18H,3-10H2,1-2H3,(H,21,22)
InChIKeyLNILKVXFDMNBCK-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.51
Rot. Bonds2

About 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 74247837) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid
PubChem CID74247837
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCCC2(CCCO2)CC1
InChIInChI=1S/C17H24N2O4/c1-11-13(12(2)18-14(11)16(21)22)15(20)19-8-3-5-17(7-9-19)6-4-10-23-17/h18H,3-10H2,1-2H3,(H,21,22)
InChIKeyLNILKVXFDMNBCK-UHFFFAOYSA-N
XLogP2.51
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135095249
4-(3,4-dimethoxypyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 103536826
2-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45198082
(6-methyl-2-pyridinyl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56880944
methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93057999
(1-ethylpyrazol-4-yl)-(1-oxa-9-azaspiro[4.6]undecan-9-yl)methanone
CID 74236184
1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 74251216
1-oxa-8-azaspiro[4.5]decan-8-yl-(5-propyl-1H-pyrazol-4-yl)methanone
CID 56868207
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56873874
1-[4-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 133109471
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56872743
(2,8-dimethylquinolin-4-yl)-(1-oxa-9-azaspiro[4.6]undecan-9-yl)methanone
CID 74249309

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid (CID 74247837) is 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCCC2(CCCO2)CC1.
What is the InChIKey of 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LNILKVXFDMNBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-13(12(2)18-14(11)16(21)22)15(20)19-8-3-5-17(7-9-19)6-4-10-23-17/h18H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 74247837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).