tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate

C15H21N3O2S — CID 114986293

IUPACtert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cncn1Cc1ccsc1
InChIInChI=1S/C15H21N3O2S/c1-11(17-14(19)20-15(2,3)4)13-7-16-10-18(13)8-12-5-6-21-9-12/h5-7,9-11H,8H2,1-4H3,(H,17,19)/t11-/m1/s1
InChIKeyJYWWELHUAJAVOX-LLVKDONJSA-N
MW307.42 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114986293) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114986293
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nametert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cncn1Cc1ccsc1
InChIInChI=1S/C15H21N3O2S/c1-11(17-14(19)20-15(2,3)4)13-7-16-10-18(13)8-12-5-6-21-9-12/h5-7,9-11H,8H2,1-4H3,(H,17,19)/t11-/m1/s1
InChIKeyJYWWELHUAJAVOX-LLVKDONJSA-N
XLogP3.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[3-(1,3-thiazol-4-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 114986300
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
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-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-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
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-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate (CID 114986293) is tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1cncn1Cc1ccsc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is JYWWELHUAJAVOX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11(17-14(19)20-15(2,3)4)13-7-16-10-18(13)8-12-5-6-21-9-12/h5-7,9-11H,8H2,1-4H3,(H,17,19)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 307.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-(thiophen-3-ylmethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114986293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).