N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine

C17H32N2O — CID 124776737

IUPACN'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine
SMILESCC[C@H](C)N(C)CCN[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2
InChIInChI=1S/C17H32N2O/c1-4-13(2)19(3)11-10-18-15-14-7-12-20-16(14)17(15)8-5-6-9-17/h13-16,18H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1
InChIKeyHRFBMPZCSBIENV-CAOSSQGBSA-N
MW280.46 g/mol
LogP2.65
Rot. Bonds6

About N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine

N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine (PubChem CID 124776737) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine
PubChem CID124776737
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC NameN'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine
SMILESCC[C@H](C)N(C)CCN[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2
InChIInChI=1S/C17H32N2O/c1-4-13(2)19(3)11-10-18-15-14-7-12-20-16(14)17(15)8-5-6-9-17/h13-16,18H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1
InChIKeyHRFBMPZCSBIENV-CAOSSQGBSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine
CID 97246962
N-propylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115776639
N-(2-methylpropyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115776651
N,N-dimethyl-1-[2-[[(1R,5R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]ethyl]piperidin-4-amine
CID 119036206
N-but-2-ynylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115906623
N-[2-(2-methylprop-2-enoxy)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 75516213
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 64871843
(2R)-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)butan-1-ol
CID 103922423
N-(2-methylcyclopropyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115776729
N'-butan-2-yl-N-(2,2-dimethylcyclopentyl)-N'-methylethane-1,2-diamine
CID 115716401
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
N'-butan-2-yl-N'-methyl-N-(2-propan-2-yloxan-4-yl)ethane-1,2-diamine
CID 103930680

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine (CID 124776737) is N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine is CC[C@H](C)N(C)CCN[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2.
What is the InChIKey of N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine?
The InChIKey is HRFBMPZCSBIENV-CAOSSQGBSA-N. The full InChI is InChI=1S/C17H32N2O/c1-4-13(2)19(3)11-10-18-15-14-7-12-20-16(14)17(15)8-5-6-9-17/h13-16,18H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine?
N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine has a molecular weight of 280.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-butan-2-yl]-N'-methyl-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]ethane-1,2-diamine is sourced from PubChem (CID 124776737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).