(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid

C15H26NO4+ — CID 90082808

IUPAC(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid
SMILESCC[C@@]1(C(=O)O)C2CCCC2C[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-15(12(17)18)11-8-6-7-10(11)9-16(15,13(19)20)14(2,3)4/h10-11H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1/t10?,11?,15-,16?/m0/s1
InChIKeyGDWIKFKMIPLZHT-SQGCJCFSSA-O
MW284.38 g/mol
LogP2.94
Rot. Bonds2

About (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid

(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid (PubChem CID 90082808) has the molecular formula C15H26NO4+ and a molecular weight of 284.38 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid
PubChem CID90082808
Molecular FormulaC15H26NO4+
Molecular Weight284.38 g/mol
Exact Mass284.19
IUPAC Name(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid
SMILESCC[C@@]1(C(=O)O)C2CCCC2C[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-15(12(17)18)11-8-6-7-10(11)9-16(15,13(19)20)14(2,3)4/h10-11H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1/t10?,11?,15-,16?/m0/s1
InChIKeyGDWIKFKMIPLZHT-SQGCJCFSSA-O
XLogP2.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid (CID 90082808) is (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid is CC[C@@]1(C(=O)O)C2CCCC2C[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid?
The InChIKey is GDWIKFKMIPLZHT-SQGCJCFSSA-O. The full InChI is InChI=1S/C15H25NO4/c1-5-15(12(17)18)11-8-6-7-10(11)9-16(15,13(19)20)14(2,3)4/h10-11H,5-9H2,1-4H3,(H-,17,18,19,20)/p+1/t10?,11?,15-,16?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid?
(3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-ethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-ium-2,3-dicarboxylic acid is sourced from PubChem (CID 90082808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).