tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate

C14H24N2O3 — CID 103196641

IUPACtert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H24N2O3/c1-9(13(18)19-14(2,3)4)16-7-5-6-10-11(16)8-15-12(10)17/h9-11H,5-8H2,1-4H3,(H,15,17)
InChIKeySULFBLQRVWKYHY-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.93
Rot. Bonds2

About tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate

tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate (PubChem CID 103196641) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
PubChem CID103196641
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H24N2O3/c1-9(13(18)19-14(2,3)4)16-7-5-6-10-11(16)8-15-12(10)17/h9-11H,5-8H2,1-4H3,(H,15,17)
InChIKeySULFBLQRVWKYHY-UHFFFAOYSA-N
XLogP0.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanehydrazide
CID 103198404
2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
CID 103196646
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194861
1-(1-amino-2-methylpropan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194788
5-oxo-N'-propan-2-yl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103196495
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-(3-amino-4-methylpentanoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195388
1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194875
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonitrile
CID 103195519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate (CID 103196641) is tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate is CC(C(=O)OC(C)(C)C)N1CCCC2C(=O)NCC21.
What is the InChIKey of tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate?
The InChIKey is SULFBLQRVWKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-9(13(18)19-14(2,3)4)16-7-5-6-10-11(16)8-15-12(10)17/h9-11H,5-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate?
tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate has a molecular weight of 268.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate is sourced from PubChem (CID 103196641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).