tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid

C18H25NO6 — CID 174657732

IUPACtert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H17NO2.C9H8O4/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h4-7H2,1-3H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyKOODDZFFNBXJDZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid

tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174657732) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174657732
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H17NO2.C9H8O4/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h4-7H2,1-3H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyKOODDZFFNBXJDZ-UHFFFAOYSA-N
XLogP3.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate
CID 174657730
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CID 162396091
tert-butyl azacyclopentadecane-1-carboxylate
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CID 142181784
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
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CID 86693715
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl pyrrolidine-1-carboxylate;2H-triazole
CID 162177653
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid (CID 174657732) is tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)N1CCCC1.Cc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is KOODDZFFNBXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C9H8O4/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h4-7H2,1-3H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid?
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174657732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).