tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate

C14H21N3O4 — CID 162057362

IUPACtert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)[C@H](CCC(=O)n1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-10(18)11(16-13(20)21-14(2,3)4)5-6-12(19)17-8-7-15-9-17/h7-9,11H,5-6H2,1-4H3,(H,16,20)/t11-/m0/s1
InChIKeyCYHFWFZLRWWLRD-NSHDSACASA-N
MW295.34 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate

tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate (PubChem CID 162057362) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
PubChem CID162057362
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)[C@H](CCC(=O)n1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-10(18)11(16-13(20)21-14(2,3)4)5-6-12(19)17-8-7-15-9-17/h7-9,11H,5-6H2,1-4H3,(H,16,20)/t11-/m0/s1
InChIKeyCYHFWFZLRWWLRD-NSHDSACASA-N
XLogP1.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate (CID 162057362) is tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate is CC(=O)[C@H](CCC(=O)n1ccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate?
The InChIKey is CYHFWFZLRWWLRD-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(18)11(16-13(20)21-14(2,3)4)5-6-12(19)17-8-7-15-9-17/h7-9,11H,5-6H2,1-4H3,(H,16,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate is sourced from PubChem (CID 162057362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).