trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C14H20N4O4 — CID 129467546

IUPACtrans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C
InChIInChI=1S/C14H20N4O4/c1-4-22-8-7-14(12(20)21,13(8,2)3)18-11(19)9-10(15)17-6-5-16-9/h5-6,8H,4,7H2,1-3H3,(H2,15,17)(H,18,19)(H,20,21)/t8-,14+/m0/s1
InChIKeyBKKAGEQNSUMWGF-RMLUDKJBSA-N
MW308.34 g/mol
LogP0.45
Rot. Bonds5

About trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129467546) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129467546
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametrans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C
InChIInChI=1S/C14H20N4O4/c1-4-22-8-7-14(12(20)21,13(8,2)3)18-11(19)9-10(15)17-6-5-16-9/h5-6,8H,4,7H2,1-3H3,(H2,15,17)(H,18,19)(H,20,21)/t8-,14+/m0/s1
InChIKeyBKKAGEQNSUMWGF-RMLUDKJBSA-N
XLogP0.45
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129467546) is trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is BKKAGEQNSUMWGF-RMLUDKJBSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-4-22-8-7-14(12(20)21,13(8,2)3)18-11(19)9-10(15)17-6-5-16-9/h5-6,8H,4,7H2,1-3H3,(H2,15,17)(H,18,19)(H,20,21)/t8-,14+/m0/s1.
What are the key properties of trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129467546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).