cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate

C14H21N3O4 — CID 96540969

IUPACcis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cc(C)on1
InChIInChI=1S/C14H21N3O4/c1-9-8-12(17-21-9)16-14(19)15-11-7-5-3-4-6-10(11)13(18)20-2/h8,10-11H,3-7H2,1-2H3,(H2,15,16,17,19)/t10-,11+/m1/s1
InChIKeyGIZAXDXWXLVZQV-MNOVXSKESA-N
MW295.34 g/mol
LogP2.23
Rot. Bonds3

About cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate

cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate (PubChem CID 96540969) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate
PubChem CID96540969
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namecis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cc(C)on1
InChIInChI=1S/C14H21N3O4/c1-9-8-12(17-21-9)16-14(19)15-11-7-5-3-4-6-10(11)13(18)20-2/h8,10-11H,3-7H2,1-2H3,(H2,15,16,17,19)/t10-,11+/m1/s1
InChIKeyGIZAXDXWXLVZQV-MNOVXSKESA-N
XLogP2.23
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

1-cyclododecyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812118
trans-(1R,2R)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 97161364
2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2862512
trans-(1S,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937174
1-(2-cyclohexylethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 6460835
2-N-cycloheptyl-1-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,2-dicarboxamide
CID 109139807
N-cyclopentyl-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 44996024
1-N-cycloheptyl-4-N-(5-methyl-1,2-oxazol-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149703
2-(cyclohexylamino)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813408
trans-(1S,2S)-N-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]cyclohexane-1-carboxamide
CID 100654792
cis-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1S,2R)-2-benzoylcyclohexane-1-carboxylate
CID 7263804
1-(1-cyclopropylpiperidin-4-yl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 18144085

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate (CID 96540969) is cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Nc1cc(C)on1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate?
The InChIKey is GIZAXDXWXLVZQV-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-8-12(17-21-9)16-14(19)15-11-7-5-3-4-6-10(11)13(18)20-2/h8,10-11H,3-7H2,1-2H3,(H2,15,16,17,19)/t10-,11+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate?
cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 96540969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).