3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol

C12H18N2O4S — CID 103941994

IUPAC3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC(O)C2)s1
InChIInChI=1S/C12H18N2O4S/c1-7(15)11-5-10(14(17)18)12(19-11)13(2)6-8-3-9(16)4-8/h5,7-9,15-16H,3-4,6H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyVPDITDJENWVIMR-AFPNSQJFSA-N
MW286.35 g/mol
LogP1.92
Rot. Bonds5

About 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol

3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol (PubChem CID 103941994) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
PubChem CID103941994
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC(O)C2)s1
InChIInChI=1S/C12H18N2O4S/c1-7(15)11-5-10(14(17)18)12(19-11)13(2)6-8-3-9(16)4-8/h5,7-9,15-16H,3-4,6H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyVPDITDJENWVIMR-AFPNSQJFSA-N
XLogP1.92
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol (CID 103941994) is 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC(O)C2)s1.
What is the InChIKey of 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is VPDITDJENWVIMR-AFPNSQJFSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(15)11-5-10(14(17)18)12(19-11)13(2)6-8-3-9(16)4-8/h5,7-9,15-16H,3-4,6H2,1-2H3/t7-,8?,9?/m1/s1.
What are the key properties of 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol?
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 286.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 103941994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).