trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate

C17H27N3O3 — CID 99854150

IUPACtrans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NC(=O)[C@@H](C)c1c(C)n[nH]c1C
InChIInChI=1S/C17H27N3O3/c1-10(15-11(2)19-20-12(15)3)16(21)18-14-9-7-5-6-8-13(14)17(22)23-4/h10,13-14H,5-9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+,14+/m0/s1
InChIKeyLVZGKXIDNDXGEQ-ZLKJLUDKSA-N
MW321.42 g/mol
LogP2.37
Rot. Bonds4

About trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate

trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate (PubChem CID 99854150) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate
PubChem CID99854150
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametrans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NC(=O)[C@@H](C)c1c(C)n[nH]c1C
InChIInChI=1S/C17H27N3O3/c1-10(15-11(2)19-20-12(15)3)16(21)18-14-9-7-5-6-8-13(14)17(22)23-4/h10,13-14H,5-9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+,14+/m0/s1
InChIKeyLVZGKXIDNDXGEQ-ZLKJLUDKSA-N
XLogP2.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 97002361
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
methyl 2-formamidocycloheptane-1-carboxylate
CID 87870017
2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
CID 75655752
cis-methyl (1R,2S)-2-[(2-ethyl-1H-imidazole-5-carbonyl)amino]cycloheptane-1-carboxylate
CID 97054105
cis-methyl (1R,2S)-2-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]cycloheptane-1-carboxylate
CID 96540969
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 20950805
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 154754283
N-cycloheptyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582836
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 71972240

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate (CID 99854150) is trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)[C@@H](C)c1c(C)n[nH]c1C.
What is the InChIKey of trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate?
The InChIKey is LVZGKXIDNDXGEQ-ZLKJLUDKSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-10(15-11(2)19-20-12(15)3)16(21)18-14-9-7-5-6-8-13(14)17(22)23-4/h10,13-14H,5-9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+,14+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate?
trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 99854150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).