methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate

C14H25N3O3 — CID 102682053

IUPACmethyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC2CCCNC2C1
InChIInChI=1S/C14H25N3O3/c1-20-14(19)5-3-7-16-13(18)10-17-8-11-4-2-6-15-12(11)9-17/h11-12,15H,2-10H2,1H3,(H,16,18)
InChIKeyDTEGAMZKBZQKSW-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.26
Rot. Bonds6

About methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate

methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate (PubChem CID 102682053) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
PubChem CID102682053
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Namemethyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC2CCCNC2C1
InChIInChI=1S/C14H25N3O3/c1-20-14(19)5-3-7-16-13(18)10-17-8-11-4-2-6-15-12(11)9-17/h11-12,15H,2-10H2,1H3,(H,16,18)
InChIKeyDTEGAMZKBZQKSW-UHFFFAOYSA-N
XLogP-0.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate with MolForge

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Related Compounds

4-[[2-(3-pyrrolidin-2-ylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 60978691
4-[[2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 63259654
N-butyl-2-(4-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63259352
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-carbamoylacetamide
CID 102683124
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
CID 102683054
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-pentan-2-ylacetamide
CID 102682853
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide
CID 64850248
methyl 4-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 113281991
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-methylbutanamide
CID 102682928
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate (CID 102682053) is methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CC2CCCNC2C1.
What is the InChIKey of methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate?
The InChIKey is DTEGAMZKBZQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-20-14(19)5-3-7-16-13(18)10-17-8-11-4-2-6-15-12(11)9-17/h11-12,15H,2-10H2,1H3,(H,16,18).
What are the key properties of methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate?
methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate has a molecular weight of 283.37 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate is sourced from PubChem (CID 102682053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).