trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C15H23N3O4 — CID 129402570

IUPACtrans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@](NC(=O)c2cc(C)nn2C)(C(=O)O)C1(C)C
InChIInChI=1S/C15H23N3O4/c1-6-22-11-8-15(13(20)21,14(11,3)4)16-12(19)10-7-9(2)17-18(10)5/h7,11H,6,8H2,1-5H3,(H,16,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyPKTFFSYPVFFFNM-ABAIWWIYSA-N
MW309.37 g/mol
LogP1.12
Rot. Bonds5

About trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129402570) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129402570
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametrans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@](NC(=O)c2cc(C)nn2C)(C(=O)O)C1(C)C
InChIInChI=1S/C15H23N3O4/c1-6-22-11-8-15(13(20)21,14(11,3)4)16-12(19)10-7-9(2)17-18(10)5/h7,11H,6,8H2,1-5H3,(H,16,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyPKTFFSYPVFFFNM-ABAIWWIYSA-N
XLogP1.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699354
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 129467918
3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700531
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699249
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700132
1-[(4-bromothiophene-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700420
trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129467546
3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700023
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129402570) is trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@@H]1C[C@](NC(=O)c2cc(C)nn2C)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is PKTFFSYPVFFFNM-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-6-22-11-8-15(13(20)21,14(11,3)4)16-12(19)10-7-9(2)17-18(10)5/h7,11H,6,8H2,1-5H3,(H,16,19)(H,20,21)/t11-,15+/m1/s1.
What are the key properties of trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).