trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid

C15H21N3O6 — CID 129468054

IUPACtrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2c[nH]c(=O)n(C)c2=O)(C(=O)O)C1(C)C
InChIInChI=1S/C15H21N3O6/c1-5-24-9-6-15(12(21)22,14(9,2)3)17-10(19)8-7-16-13(23)18(4)11(8)20/h7,9H,5-6H2,1-4H3,(H,16,23)(H,17,19)(H,21,22)/t9-,15+/m0/s1
InChIKeyRFSABQLNGHIIKC-BJOHPYRUSA-N
MW339.35 g/mol
LogP-0.54
Rot. Bonds5

About trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid

trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 129468054) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID129468054
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Nametrans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2c[nH]c(=O)n(C)c2=O)(C(=O)O)C1(C)C
InChIInChI=1S/C15H21N3O6/c1-5-24-9-6-15(12(21)22,14(9,2)3)17-10(19)8-7-16-13(23)18(4)11(8)20/h7,9H,5-6H2,1-4H3,(H,16,23)(H,17,19)(H,21,22)/t9-,15+/m0/s1
InChIKeyRFSABQLNGHIIKC-BJOHPYRUSA-N
XLogP-0.54
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 129468054) is trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)c2c[nH]c(=O)n(C)c2=O)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is RFSABQLNGHIIKC-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-5-24-9-6-15(12(21)22,14(9,2)3)17-10(19)8-7-16-13(23)18(4)11(8)20/h7,9H,5-6H2,1-4H3,(H,16,23)(H,17,19)(H,21,22)/t9-,15+/m0/s1.
What are the key properties of trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-ethoxy-2,2-dimethyl-1-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129468054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).