methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate

C14H23N3O4 — CID 114986247

IUPACmethyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
SMILESCOC(=O)CCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-10(16-13(19)21-14(2,3)4)11-8-15-9-17(11)7-6-12(18)20-5/h8-10H,6-7H2,1-5H3,(H,16,19)/t10-/m1/s1
InChIKeyOPFIXXQDXQALJV-SNVBAGLBSA-N
MW297.36 g/mol
LogP2.03
Rot. Bonds5

About methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate

methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate (PubChem CID 114986247) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
PubChem CID114986247
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
SMILESCOC(=O)CCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O4/c1-10(16-13(19)21-14(2,3)4)11-8-15-9-17(11)7-6-12(18)20-5/h8-10H,6-7H2,1-5H3,(H,16,19)/t10-/m1/s1
InChIKeyOPFIXXQDXQALJV-SNVBAGLBSA-N
XLogP2.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1S)-1-[3-[2-[ethyl(methyl)amino]ethyl]imidazol-4-yl]ethyl]carbamate
CID 114986278
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate (CID 114986247) is methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate is COC(=O)CCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate?
The InChIKey is OPFIXXQDXQALJV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10(16-13(19)21-14(2,3)4)11-8-15-9-17(11)7-6-12(18)20-5/h8-10H,6-7H2,1-5H3,(H,16,19)/t10-/m1/s1.
What are the key properties of methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate?
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate has a molecular weight of 297.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 114986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).