methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate

C12H16N4O3 — CID 57018934

IUPACmethyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate
SMILESCOC(=O)n1cnc(C[C@@H](C)NC(=O)CCC#N)c1
InChIInChI=1S/C12H16N4O3/c1-9(15-11(17)4-3-5-13)6-10-7-16(8-14-10)12(18)19-2/h7-9H,3-4,6H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyXFANDLRMANUTAO-SECBINFHSA-N
MW264.28 g/mol
LogP0.85
Rot. Bonds5

About methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate

methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate (PubChem CID 57018934) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate
PubChem CID57018934
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate
SMILESCOC(=O)n1cnc(C[C@@H](C)NC(=O)CCC#N)c1
InChIInChI=1S/C12H16N4O3/c1-9(15-11(17)4-3-5-13)6-10-7-16(8-14-10)12(18)19-2/h7-9H,3-4,6H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyXFANDLRMANUTAO-SECBINFHSA-N
XLogP0.85
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2R)-2-aminopropyl]imidazole-1-carbonyl] 4-[(2R)-2-aminopropyl]imidazole-1-carboxylate
CID 123728751
3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
CID 90429534
3-cyano-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 166383618
2-(1-acetylimidazol-4-yl)acetonitrile
CID 59977785
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate
CID 136595507
CID 59059654
CID 59059654
2-[4-(hydroxymethyl)imidazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 106717295
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
3-(2-methoxyphenyl)-N-(1-pyrazin-2-ylpropan-2-yl)propanamide
CID 91775688
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
4-[4-(2-aminopropyl)imidazol-1-yl]butanenitrile
CID 106721187

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate (CID 57018934) is methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate is COC(=O)n1cnc(C[C@@H](C)NC(=O)CCC#N)c1.
What is the InChIKey of methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate?
The InChIKey is XFANDLRMANUTAO-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9(15-11(17)4-3-5-13)6-10-7-16(8-14-10)12(18)19-2/h7-9H,3-4,6H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate?
methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(3-cyanopropanoylamino)propyl]imidazole-1-carboxylate is sourced from PubChem (CID 57018934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).