(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid

C8H14N2O2 — CID 134496171

IUPAC(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CCNC[C@H]21
InChIInChI=1S/C8H14N2O2/c11-8(12)10-4-2-6-1-3-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m1/s1
InChIKeyVYVOOEZSYDDEBD-RNFRBKRXSA-N
MW170.21 g/mol
LogP0.35
Rot. Bonds

About (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid

(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 134496171) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID134496171
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CCNC[C@H]21
InChIInChI=1S/C8H14N2O2/c11-8(12)10-4-2-6-1-3-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m1/s1
InChIKeyVYVOOEZSYDDEBD-RNFRBKRXSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 57481548
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 68697896
[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl]-cyclopropylmethanone
CID 178190634
(2S)-2-piperidin-4-ylpyrrolidine-1-carboxylic acid
CID 134348850
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 126534781
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68604035
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596676
2-cyclopentylpiperazine-1-carboxamide
CID 22129458
(3aS,6aS)-N,N-diethyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 79161578

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 134496171) is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid is O=C(O)N1CC[C@H]2CCNC[C@H]21.
What is the InChIKey of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is VYVOOEZSYDDEBD-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)10-4-2-6-1-3-9-5-7(6)10/h6-7,9H,1-5H2,(H,11,12)/t6-,7-/m1/s1.
What are the key properties of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134496171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).