tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane

C17H28ClNO3 — CID 144636639

IUPACtert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCC1CC2=C(O1)C(Cl)=CCCC2
InChIInChI=1S/C15H22ClNO3.C2H6/c1-15(2,3)20-14(18)17-9-11-8-10-6-4-5-7-12(16)13(10)19-11;1-2/h7,11H,4-6,8-9H2,1-3H3,(H,17,18);1-2H3
InChIKeyHZPVTUCKTCKURI-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.89
Rot. Bonds2

About tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane

tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane (PubChem CID 144636639) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane
PubChem CID144636639
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Nametert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCC1CC2=C(O1)C(Cl)=CCCC2
InChIInChI=1S/C15H22ClNO3.C2H6/c1-15(2,3)20-14(18)17-9-11-8-10-6-4-5-7-12(16)13(10)19-11;1-2/h7,11H,4-6,8-9H2,1-3H3,(H,17,18);1-2H3
InChIKeyHZPVTUCKTCKURI-UHFFFAOYSA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane (CID 144636639) is tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCC1CC2=C(O1)C(Cl)=CCCC2.
What is the InChIKey of tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane?
The InChIKey is HZPVTUCKTCKURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3.C2H6/c1-15(2,3)20-14(18)17-9-11-8-10-6-4-5-7-12(16)13(10)19-11;1-2/h7,11H,4-6,8-9H2,1-3H3,(H,17,18);1-2H3.
What are the key properties of tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane?
tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane has a molecular weight of 329.87 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-chloro-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan-2-yl)methyl]carbamate;ethane is sourced from PubChem (CID 144636639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).