cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

C17H21N3O4 — CID 129402517

IUPACcis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@](NC(=O)c2n[nH]c3ccccc23)(C(=O)O)C1(C)C
InChIInChI=1S/C17H21N3O4/c1-4-24-12-9-17(15(22)23,16(12,2)3)18-14(21)13-10-7-5-6-8-11(10)19-20-13/h5-8,12H,4,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,17-/m0/s1
InChIKeyRGDHENLWKSZVGH-SJCJKPOMSA-N
MW331.37 g/mol
LogP1.95
Rot. Bonds5

About cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129402517) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129402517
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namecis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@](NC(=O)c2n[nH]c3ccccc23)(C(=O)O)C1(C)C
InChIInChI=1S/C17H21N3O4/c1-4-24-12-9-17(15(22)23,16(12,2)3)18-14(21)13-10-7-5-6-8-11(10)19-20-13/h5-8,12H,4,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,17-/m0/s1
InChIKeyRGDHENLWKSZVGH-SJCJKPOMSA-N
XLogP1.95
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-1-[(3-aminopyrazine-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129467546
1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699293
N-(1-methylcyclohexyl)-1H-indazole-3-carboxamide
CID 61229539
1-[(1H-indazole-3-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449941
trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402593
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
CID 120700233
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
CID 129402613
3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-indazol-3-yl)methanone
CID 97216094

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129402517) is cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@H]1C[C@](NC(=O)c2n[nH]c3ccccc23)(C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is RGDHENLWKSZVGH-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-24-12-9-17(15(22)23,16(12,2)3)18-14(21)13-10-7-5-6-8-11(10)19-20-13/h5-8,12H,4,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,17-/m0/s1.
What are the key properties of cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-ethoxy-1-(1H-indazole-3-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).