tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate

C16H27N3O2 — CID 104943854

IUPACtert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
SMILESC/C=C/CCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-6-8-9-10-19-12-17-11-14(19)13(7-2)18-15(20)21-16(3,4)5/h6,8,11-13H,7,9-10H2,1-5H3,(H,18,20)/b8-6+/t13-/m1/s1
InChIKeyCMSMLGPJEHRZME-STMXVASLSA-N
MW293.41 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate

tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate (PubChem CID 104943854) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
PubChem CID104943854
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
SMILESC/C=C/CCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-6-8-9-10-19-12-17-11-14(19)13(7-2)18-15(20)21-16(3,4)5/h6,8,11-13H,7,9-10H2,1-5H3,(H,18,20)/b8-6+/t13-/m1/s1
InChIKeyCMSMLGPJEHRZME-STMXVASLSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
CID 114986305
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1R)-1-[3-(1-methylsulfanylbutan-2-yl)imidazol-4-yl]propyl]carbamate
CID 104944073
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-[1-[3-(2-amino-2-oxoethyl)imidazol-4-yl]-2-hydroxyethyl]carbamate
CID 114703660
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[3-(1-methylsulfinylpropan-2-yl)imidazol-4-yl]propyl]carbamate
CID 104943718
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
CID 104943645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate (CID 104943854) is tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate is C/C=C/CCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate?
The InChIKey is CMSMLGPJEHRZME-STMXVASLSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-8-9-10-19-12-17-11-14(19)13(7-2)18-15(20)21-16(3,4)5/h6,8,11-13H,7,9-10H2,1-5H3,(H,18,20)/b8-6+/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate?
tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate is sourced from PubChem (CID 104943854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).