cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate

C17H17N3O3 — CID 21014180

IUPACcis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cnccn1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)13-9-12(13)15(11-5-3-2-4-6-11)20-16(21)14-10-18-7-8-19-14/h2-8,10,12-13,15H,9H2,1H3,(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyJDLRIWUDMDNUEA-GUTXKFCHSA-N
MW311.34 g/mol
LogP1.76
Rot. Bonds5

About cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate (PubChem CID 21014180) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate
PubChem CID21014180
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namecis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cnccn1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)13-9-12(13)15(11-5-3-2-4-6-11)20-16(21)14-10-18-7-8-19-14/h2-8,10,12-13,15H,9H2,1H3,(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyJDLRIWUDMDNUEA-GUTXKFCHSA-N
XLogP1.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-phenyl-2-(pyrazine-2-carbonylamino)acetate
CID 12580941
N-(2-methyl-1-phenylpropyl)pyrazine-2-carboxamide
CID 16564375
N-[cyclopropyl-(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 47016466
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 100699381
N-[cyclopropyl(phenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 42929264
N-[(1S)-1-pyridin-4-ylethyl]pyrazine-2-carboxamide
CID 30479888
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
CID 91776644
2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
2-phenyl-1-pyrazin-2-ylbutan-1-one
CID 114973044
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723
N-(4-phenylbutan-2-yl)-2-(pyrazine-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 71788453

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate (CID 21014180) is cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cnccn1)c1ccccc1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate?
The InChIKey is JDLRIWUDMDNUEA-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)13-9-12(13)15(11-5-3-2-4-6-11)20-16(21)14-10-18-7-8-19-14/h2-8,10,12-13,15H,9H2,1H3,(H,20,21)/t12-,13+,15-/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 21014180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).