tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate

C15H23N3O2 — CID 114986305

IUPACtert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
SMILESC#CCCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-6-8-9-18-11-16-10-13(18)12(7-2)17-14(19)20-15(3,4)5/h1,10-12H,7-9H2,2-5H3,(H,17,19)/t12-/m1/s1
InChIKeyFIVKWAHCKDDJLF-GFCCVEGCSA-N
MW277.37 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate

tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate (PubChem CID 114986305) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
PubChem CID114986305
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate
SMILESC#CCCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-6-8-9-18-11-16-10-13(18)12(7-2)17-14(19)20-15(3,4)5/h1,10-12H,7-9H2,2-5H3,(H,17,19)/t12-/m1/s1
InChIKeyFIVKWAHCKDDJLF-GFCCVEGCSA-N
XLogP2.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[3-[(E)-pent-3-enyl]imidazol-4-yl]propyl]carbamate
CID 104943854
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
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
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate (CID 114986305) is tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate is C#CCCn1cncc1[C@@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate?
The InChIKey is FIVKWAHCKDDJLF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-6-8-9-18-11-16-10-13(18)12(7-2)17-14(19)20-15(3,4)5/h1,10-12H,7-9H2,2-5H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate?
tert-butyl N-[(1R)-1-(3-but-3-ynylimidazol-4-yl)propyl]carbamate has a molecular weight of 277.37 g/mol, XLogP of 2.88, 5 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-but-3-ynylimidazol-4-yl)propyl]carbamate is sourced from PubChem (CID 114986305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).