2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid

C17H26N2O3 — CID 131683079

IUPAC2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CC3CCN(CC4CC4)C(=O)C3C2)CCC1
InChIInChI=1S/C17H26N2O3/c20-15(21)8-17(5-1-6-17)19-10-13-4-7-18(9-12-2-3-12)16(22)14(13)11-19/h12-14H,1-11H2,(H,20,21)
InChIKeyKZZZBVWZLCEHFK-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid

2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid (PubChem CID 131683079) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid
PubChem CID131683079
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CC3CCN(CC4CC4)C(=O)C3C2)CCC1
InChIInChI=1S/C17H26N2O3/c20-15(21)8-17(5-1-6-17)19-10-13-4-7-18(9-12-2-3-12)16(22)14(13)11-19/h12-14H,1-11H2,(H,20,21)
InChIKeyKZZZBVWZLCEHFK-UHFFFAOYSA-N
XLogP1.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403058
5-(cyclopropylmethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683122
2-[1-(3-propan-2-ylazetidin-1-yl)cyclobutyl]acetic acid
CID 79851479
2-(1-pyrrolidin-1-ylcyclopropyl)acetic acid
CID 83682736
2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid
CID 64527329
2-[1-(3-tert-butylazetidin-1-yl)cyclohexyl]acetic acid
CID 79694488
2-[1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclobutyl]acetic acid
CID 107410375
2-[1-(cyclobutanecarbonyl)-4-(cyclopropylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284364
2-[1-(4-methylpiperazin-1-yl)cyclopentyl]acetic acid
CID 65422294
2-[4-(cyclobutylmethyl)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetic acid
CID 110284122
2-[1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentyl]acetic acid
CID 64835528

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid (CID 131683079) is 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid is O=C(O)CC1(N2CC3CCN(CC4CC4)C(=O)C3C2)CCC1.
What is the InChIKey of 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid?
The InChIKey is KZZZBVWZLCEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c20-15(21)8-17(5-1-6-17)19-10-13-4-7-18(9-12-2-3-12)16(22)14(13)11-19/h12-14H,1-11H2,(H,20,21).
What are the key properties of 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid?
2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid is sourced from PubChem (CID 131683079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).