tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate

C19H36N2O3 — CID 122221251

IUPACtert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate
SMILESCCCCCCCCCCC[C@H]1NC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(22)20-15)21-18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,23)/t15-,16-/m1/s1
InChIKeySNZQRETVLHEWNH-HZPDHXFCSA-N
MW340.51 g/mol
LogP4.30
Rot. Bonds11

About tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate (PubChem CID 122221251) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate
PubChem CID122221251
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Nametert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate
SMILESCCCCCCCCCCC[C@H]1NC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(22)20-15)21-18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,23)/t15-,16-/m1/s1
InChIKeySNZQRETVLHEWNH-HZPDHXFCSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.30
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-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
CID 86734331
tert-butyl N-[(3S)-6-oxo-1-pentadecylpiperidin-3-yl]carbamate
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tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
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CID 11338535
tert-butyl N-nonylcarbamate;ethane
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tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[2-(heptylamino)cycloheptyl]carbamate
CID 107244101
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate (CID 122221251) is tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate is CCCCCCCCCCC[C@H]1NC(=O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate?
The InChIKey is SNZQRETVLHEWNH-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(22)20-15)21-18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,23)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate has a molecular weight of 340.51 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-2-oxo-4-undecylazetidin-3-yl]carbamate is sourced from PubChem (CID 122221251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).