4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

C18H30N2O5 — CID 120543085

IUPAC4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H30N2O5/c1-17(2,3)11-14(21)20-8-4-5-13(20)15(22)19-12-18(16(23)24)6-9-25-10-7-18/h13H,4-12H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHCHKRFZIEDWYCV-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.41
Rot. Bonds5

About 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543085) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543085
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H30N2O5/c1-17(2,3)11-14(21)20-8-4-5-13(20)15(22)19-12-18(16(23)24)6-9-25-10-7-18/h13H,4-12H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyHCHKRFZIEDWYCV-UHFFFAOYSA-N
XLogP1.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542126
4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542866
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541873
1-(3,3-dimethylbutanoyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119506295
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
1-(3,3-dimethylbutanoyl)-N-(3-hydroxy-2,2,4-trimethylpentyl)pyrrolidine-2-carboxamide
CID 109380565
4-[[(2,2-dimethylcyclopentanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107175835

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120543085) is 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is CC(C)(C)CC(=O)N1CCCC1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HCHKRFZIEDWYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-17(2,3)11-14(21)20-8-4-5-13(20)15(22)19-12-18(16(23)24)6-9-25-10-7-18/h13H,4-12H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).