tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate

C16H28N4O3 — CID 104943645

IUPACtert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)NC(=O)CCn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-11(2)18-14(21)7-8-20-10-17-9-13(20)12(3)19-15(22)23-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyCRFGGBBMTUFAPR-LBPRGKRZSA-N
MW324.43 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 104943645) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
PubChem CID104943645
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate
SMILESCC(C)NC(=O)CCn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-11(2)18-14(21)7-8-20-10-17-9-13(20)12(3)19-15(22)23-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyCRFGGBBMTUFAPR-LBPRGKRZSA-N
XLogP2.38
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate with MolForge

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Related Compounds

methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
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-[(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-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717
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 tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate (CID 104943645) is tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate is CC(C)NC(=O)CCn1cncc1[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is CRFGGBBMTUFAPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-11(2)18-14(21)7-8-20-10-17-9-13(20)12(3)19-15(22)23-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 324.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[3-oxo-3-(propan-2-ylamino)propyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104943645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).