(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine

C15H21NO3S — CID 170702898

IUPAC(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1cccs1)/C2=N\O
InChIInChI=1S/C15H21NO3S/c1-10(2)15-7-6-14(3,19-15)13(12(15)16-17)18-9-11-5-4-8-20-11/h4-5,8,10,13,17H,6-7,9H2,1-3H3/b16-12+/t13-,14+,15+/m1/s1
InChIKeyKPCUBLSQDOWSSQ-FRXRERHHSA-N
MW295.40 g/mol
LogP3.44
Rot. Bonds4

About (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine

(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine (PubChem CID 170702898) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
PubChem CID170702898
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1cccs1)/C2=N\O
InChIInChI=1S/C15H21NO3S/c1-10(2)15-7-6-14(3,19-15)13(12(15)16-17)18-9-11-5-4-8-20-11/h4-5,8,10,13,17H,6-7,9H2,1-3H3/b16-12+/t13-,14+,15+/m1/s1
InChIKeyKPCUBLSQDOWSSQ-FRXRERHHSA-N
XLogP3.44
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
CID 172571509
2-ethyl-2-methyl-3-(thiophen-2-ylmethoxy)cyclobutan-1-ol
CID 66343326
N-(thiophen-2-ylmethoxy)propan-2-imine
CID 142060545
N-methyl-3-(thiophen-2-ylmethoxy)cyclobutan-1-amine
CID 66350899
2-(methoxymethyl)thiophene
CID 10240820
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351552
1-[1-(2-thiophen-2-ylethyl)cyclopropyl]ethanol
CID 106798156
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
1-[4-(thiophen-2-ylmethoxy)phenyl]propan-2-ol
CID 115496016
(2E)-2-(thiophen-2-ylmethoxyimino)propan-1-amine
CID 58684477
2-[(4,4-dimethylcyclohexyl)methyl]thiophene
CID 141443372

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine (CID 170702898) is (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine is CC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1cccs1)/C2=N\O.
What is the InChIKey of (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine?
The InChIKey is KPCUBLSQDOWSSQ-FRXRERHHSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)15-7-6-14(3,19-15)13(12(15)16-17)18-9-11-5-4-8-20-11/h4-5,8,10,13,17H,6-7,9H2,1-3H3/b16-12+/t13-,14+,15+/m1/s1.
What are the key properties of (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine?
(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine has a molecular weight of 295.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine is sourced from PubChem (CID 170702898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).