(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

C15H22N2O3S — CID 103941930

IUPAC(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H22N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,9-12,18H,3-6,8H2,1-2H3/t9-,10?,11?,12?/m1/s1
InChIKeyYTIOHNDPPVFDOG-QBWABLMJSA-N
MW310.42 g/mol
LogP3.58
Rot. Bonds5

About (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941930) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103941930
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H22N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,9-12,18H,3-6,8H2,1-2H3/t9-,10?,11?,12?/m1/s1
InChIKeyYTIOHNDPPVFDOG-QBWABLMJSA-N
XLogP3.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942017
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
1-[2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1,3-thiazol-5-yl]ethanol
CID 63685736
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 103941930) is (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1.
What is the InChIKey of (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is YTIOHNDPPVFDOG-QBWABLMJSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,9-12,18H,3-6,8H2,1-2H3/t9-,10?,11?,12?/m1/s1.
What are the key properties of (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 310.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).