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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Related Compounds

tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 170928614
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10571966
tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
tert-butyl N-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
CID 11555010
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102136496
tert-butyl N-imidazol-1-ylcarbamate
CID 67503265
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600

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).