tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate

C17H30N2O5 — CID 70096773

IUPACtert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate
SMILESCCC(CC(=O)NC1CC=CCOCC1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-5-12(18-16(22)24-17(2,3)4)10-15(21)19-13-8-6-7-9-23-11-14(13)20/h6-7,12-14,20H,5,8-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyXJQZMMNGIAGCQJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.50
Rot. Bonds5

About tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate

tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate (PubChem CID 70096773) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate
PubChem CID70096773
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate
SMILESCCC(CC(=O)NC1CC=CCOCC1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-5-12(18-16(22)24-17(2,3)4)10-15(21)19-13-8-6-7-9-23-11-14(13)20/h6-7,12-14,20H,5,8-11H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyXJQZMMNGIAGCQJ-UHFFFAOYSA-N
XLogP1.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-3-yl]carbamate
CID 116850092
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-(1-amino-1-sulfanylidenepentan-3-yl)carbamate
CID 62651256
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442
tert-butyl N-[(3R)-1-[[(1R,2S)-2-acetamidocyclopentyl]amino]-1-oxohexan-3-yl]carbamate
CID 166372209
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate
CID 11369222
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate (CID 70096773) is tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate is CCC(CC(=O)NC1CC=CCOCC1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate?
The InChIKey is XJQZMMNGIAGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-5-12(18-16(22)24-17(2,3)4)10-15(21)19-13-8-6-7-9-23-11-14(13)20/h6-7,12-14,20H,5,8-11H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate?
tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 70096773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).