acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

C13H26N2O2 — CID 126534781

IUPACacetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(=O)O.CC(C)(C)N1CCC2CCNCC21
InChIInChI=1S/C11H22N2.C2H4O2/c1-11(2,3)13-7-5-9-4-6-12-8-10(9)13;1-2(3)4/h9-10,12H,4-8H2,1-3H3;1H3,(H,3,4)
InChIKeyZXPSBIALTFUUCF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.56
Rot. Bonds

About acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (PubChem CID 126534781) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Nameacetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
PubChem CID126534781
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameacetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(=O)O.CC(C)(C)N1CCC2CCNCC21
InChIInChI=1S/C11H22N2.C2H4O2/c1-11(2,3)13-7-5-9-4-6-12-8-10(9)13;1-2(3)4/h9-10,12H,4-8H2,1-3H3;1H3,(H,3,4)
InChIKeyZXPSBIALTFUUCF-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 134496171
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-cyclopropylmethanone
CID 178190634
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 68697896
1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 170142758
1,4-ditert-butyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 164706292
1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 57481548
tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
CID 167994543
2-cyclopentylpiperazine-1-carboxamide
CID 22129458
1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
CID 118901664
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The IUPAC name of acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (CID 126534781) is acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is CC(=O)O.CC(C)(C)N1CCC2CCNCC21.
What is the InChIKey of acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The InChIKey is ZXPSBIALTFUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C2H4O2/c1-11(2,3)13-7-5-9-4-6-12-8-10(9)13;1-2(3)4/h9-10,12H,4-8H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine has a molecular weight of 242.36 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 126534781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).