tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate

C17H32N2O3 — CID 107255644

IUPACtert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
SMILESCCCCCNC1C(NC(=O)OC(C)(C)C)C2CCCOC21
InChIInChI=1S/C17H32N2O3/c1-5-6-7-10-18-14-13(12-9-8-11-21-15(12)14)19-16(20)22-17(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,19,20)
InChIKeyCGNOYSCBTUXXHY-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate

tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate (PubChem CID 107255644) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
PubChem CID107255644
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
SMILESCCCCCNC1C(NC(=O)OC(C)(C)C)C2CCCOC21
InChIInChI=1S/C17H32N2O3/c1-5-6-7-10-18-14-13(12-9-8-11-21-15(12)14)19-16(20)22-17(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,19,20)
InChIKeyCGNOYSCBTUXXHY-UHFFFAOYSA-N
XLogP2.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-(2-ethylbutylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255699
tert-butyl N-[8-(oxolan-2-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255651
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[8-[(3-methyloxetan-3-yl)methylamino]-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255683
tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255682
tert-butyl N-[8-(4-methylpentan-2-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255685
tert-butyl N-[7-(hexan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255449
tert-butyl N-[8-(piperidin-4-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255663
tert-butyl N-[2-(heptylamino)cycloheptyl]carbamate
CID 107244101
tert-butyl N-[7-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate (CID 107255644) is tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate is CCCCCNC1C(NC(=O)OC(C)(C)C)C2CCCOC21.
What is the InChIKey of tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The InChIKey is CGNOYSCBTUXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-5-6-7-10-18-14-13(12-9-8-11-21-15(12)14)19-16(20)22-17(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate is sourced from PubChem (CID 107255644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).