(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

C19H28N4O4 — CID 69073881

IUPAC(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](NCc2cc3c(cn2)OCCO3)C[C@H]1C(N)=O
InChIInChI=1S/C19H28N4O4/c1-19(2,3)8-17(24)23-11-13(6-14(23)18(20)25)21-9-12-7-15-16(10-22-12)27-5-4-26-15/h7,10,13-14,21H,4-6,8-9,11H2,1-3H3,(H2,20,25)/t13-,14+/m1/s1
InChIKeyPUFNSFZESANHDM-KGLIPLIRSA-N
MW376.46 g/mol
LogP0.83
Rot. Bonds5

About (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 69073881) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID69073881
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](NCc2cc3c(cn2)OCCO3)C[C@H]1C(N)=O
InChIInChI=1S/C19H28N4O4/c1-19(2,3)8-17(24)23-11-13(6-14(23)18(20)25)21-9-12-7-15-16(10-22-12)27-5-4-26-15/h7,10,13-14,21H,4-6,8-9,11H2,1-3H3,(H2,20,25)/t13-,14+/m1/s1
InChIKeyPUFNSFZESANHDM-KGLIPLIRSA-N
XLogP0.83
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (CID 69073881) is (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1C[C@H](NCc2cc3c(cn2)OCCO3)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is PUFNSFZESANHDM-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)8-17(24)23-11-13(6-14(23)18(20)25)21-9-12-7-15-16(10-22-12)27-5-4-26-15/h7,10,13-14,21H,4-6,8-9,11H2,1-3H3,(H2,20,25)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 69073881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).