trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

C18H22N2O4 — CID 129402593

IUPACtrans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18+/m0/s1
InChIKeyKIKVYHFULNTAAK-KBXCAEBGSA-N
MW330.38 g/mol
LogP2.56
Rot. Bonds5

About trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129402593) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129402593
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nametrans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18+/m0/s1
InChIKeyKIKVYHFULNTAAK-KBXCAEBGSA-N
XLogP2.56
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402592
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699476
3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700079
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120699758

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129402593) is trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is KIKVYHFULNTAAK-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18+/m0/s1.
What are the key properties of trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).