tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate

C13H21NO3 — CID 139026887

IUPACtert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(=O)C12CCC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-9-7-10(15)13(9)5-4-6-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyGYELLXXRNBKJBX-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate

tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate (PubChem CID 139026887) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate
PubChem CID139026887
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(=O)C12CCC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-9-7-10(15)13(9)5-4-6-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyGYELLXXRNBKJBX-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[(5S,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566495
tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[2-(hydroxymethyl)spiro[2.2]pentan-5-yl]methyl]carbamate
CID 170911752
tert-butyl N-(4-azaspiro[2.4]heptan-7-ylmethyl)carbamate
CID 105484052
tert-butyl N-[[(5R,6R)-3-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 99813858
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
tert-butyl N-[[2-[[1-(dimethylamino)cyclobutyl]methylamino]cyclopentyl]methyl]carbamate
CID 105415924
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate (CID 139026887) is tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CC(=O)C12CCC2.
What is the InChIKey of tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate?
The InChIKey is GYELLXXRNBKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-8-9-7-10(15)13(9)5-4-6-13/h9H,4-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate?
tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate is sourced from PubChem (CID 139026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).