cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate

C15H23N3O3 — CID 97054105

IUPACcis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCCc1ncc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)OC)[nH]1
InChIInChI=1S/C15H23N3O3/c1-3-13-16-9-12(17-13)14(19)18-11-8-6-4-5-7-10(11)15(20)21-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyLMKMQEQHSSPHBB-MNOVXSKESA-N
MW293.37 g/mol
LogP1.82
Rot. Bonds4

About cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate

cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate (PubChem CID 97054105) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate
PubChem CID97054105
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namecis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCCc1ncc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)OC)[nH]1
InChIInChI=1S/C15H23N3O3/c1-3-13-16-9-12(17-13)14(19)18-11-8-6-4-5-7-10(11)15(20)21-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyLMKMQEQHSSPHBB-MNOVXSKESA-N
XLogP1.82
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 97002361
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 71972240
methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 75440536
N-[(1R,2R)-2-fluorocyclohexyl]-2-methyl-1H-imidazole-5-carboxamide
CID 126791063
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]cyclooctane-1-carboxylate
CID 120904774
cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate
CID 99599427
cis-methyl (1R,2S)-2-[[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]amino]cycloheptane-1-carboxylate
CID 124840608
[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
CID 75395343
trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate
CID 99854150
cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 97029827
methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate
CID 167012985

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate (CID 97054105) is cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate is CCc1ncc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)OC)[nH]1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate?
The InChIKey is LMKMQEQHSSPHBB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-13-16-9-12(17-13)14(19)18-11-8-6-4-5-7-10(11)15(20)21-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate?
cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 97054105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).