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

C14H19NO5 — CID 129402546

IUPACcis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@@](NC(=O)c2ccco2)(C(=O)O)C1(C)C
InChIInChI=1S/C14H19NO5/c1-4-19-10-8-14(12(17)18,13(10,2)3)15-11(16)9-6-5-7-20-9/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18)/t10-,14-/m1/s1
InChIKeyFLWWYCKVLAMJRA-QMTHXVAHSA-N
MW281.31 g/mol
LogP1.67
Rot. Bonds5

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

cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129402546) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129402546
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namecis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@@](NC(=O)c2ccco2)(C(=O)O)C1(C)C
InChIInChI=1S/C14H19NO5/c1-4-19-10-8-14(12(17)18,13(10,2)3)15-11(16)9-6-5-7-20-9/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18)/t10-,14-/m1/s1
InChIKeyFLWWYCKVLAMJRA-QMTHXVAHSA-N
XLogP1.67
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
3-ethoxy-1-[[6-(furan-2-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700227
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120977631
1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699925
3-ethoxy-1-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699471
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(3-bromo-2-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699615
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129402546) is cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@@H]1C[C@@](NC(=O)c2ccco2)(C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is FLWWYCKVLAMJRA-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-19-10-8-14(12(17)18,13(10,2)3)15-11(16)9-6-5-7-20-9/h5-7,10H,4,8H2,1-3H3,(H,15,16)(H,17,18)/t10-,14-/m1/s1.
What are the key properties of cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).