tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate

C19H28N2O3 — CID 162153155

IUPACtert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)C1=C/C=C\C=C/C=C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-15-11-7-10-14-20-17(22)16-12-8-5-4-6-9-13-16/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,20,22)(H,21,23)/b5-4-,6-4-,8-5-,9-6?,12-8?,13-9?,16-12?,16-13?
InChIKeyGQQQCJCIGKYDHV-GROXGJCGSA-N
MW332.44 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate

tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate (PubChem CID 162153155) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate
PubChem CID162153155
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)C1=C/C=C\C=C/C=C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-15-11-7-10-14-20-17(22)16-12-8-5-4-6-9-13-16/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,20,22)(H,21,23)/b5-4-,6-4-,8-5-,9-6?,12-8?,13-9?,16-12?,16-13?
InChIKeyGQQQCJCIGKYDHV-GROXGJCGSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
(2S)-2-amino-6-(cyclooctatetraenecarbonylamino)hexanoic acid
CID 161082812
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873886
[1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873743
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate (CID 162153155) is tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)C1=C/C=C\C=C/C=C1.
What is the InChIKey of tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate?
The InChIKey is GQQQCJCIGKYDHV-GROXGJCGSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-15-11-7-10-14-20-17(22)16-12-8-5-4-6-9-13-16/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,20,22)(H,21,23)/b5-4-,6-4-,8-5-,9-6?,12-8?,13-9?,16-12?,16-13?.
What are the key properties of tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate?
tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate is sourced from PubChem (CID 162153155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).